Prazocillin (C19H18Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(N(N=C1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O

InChI

InChI=1S/C19H18Cl2N4O4S/c1-8-7-22-25(13-9(20)5-4-6-10(13)21)12(8)15(26)23-11-16(27)24-14(18(28)29)19(2,3)30-17(11)24/h4-7,11,14,17H,1-3H3,(H,23,26)(H,28,29)/t11-,14+,17-/m1/s1

InChIKey

XRCKXULNIUSXFZ-HYSWKAIVSA-N

Compound name

(2S,5R,6R)-6-[[1-(2,6-dichlorophenyl)-4-methylpyrazole-5-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	469.049846	198.2
[M+Na]+	491.031788	206.2
[M-H]-	467.035294	204.1
[M+NH4]+	486.076393	204.2
[M+K]+	507.005728	203.4
[M+H-H2O]+	451.039830	188.0
[M+HCOO]-	513.040771	199.5
[M+CH3COO]-	527.056421	233.0
[M+Na-2H]-	489.017236	191.7
[M]+	468.04202142	213.5
[M]-	468.04311858	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.049846

198.2

[M+Na]+

491.031788

206.2

[M-H]-

467.035294

204.1

[M+NH4]+

486.076393

204.2

[M+K]+

507.005728

203.4

[M+H-H2O]+

451.039830

188.0

[M+HCOO]-

513.040771

199.5

[M+CH3COO]-

527.056421

233.0

[M+Na-2H]-

489.017236

191.7

[M]+

468.04202142

213.5

[M]-

468.04311858

213.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Prazocillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe