PubChemLite - 311315-59-0 (C22H19BrN4O3S)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=CC(=CC=C3)[N+](=O)[O-])N)C#N)C4=CC=C(S4)Br)C(=O)C1)C

InChI

InChI=1S/C22H19BrN4O3S/c1-22(2)9-15-20(16(28)10-22)19(17-6-7-18(23)31-17)14(11-24)21(25)26(15)12-4-3-5-13(8-12)27(29)30/h3-8,19H,9-10,25H2,1-2H3

InChIKey

HNXWDXAUFDYQIF-UHFFFAOYSA-N

Compound name

2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	499.04341	212.0
[M+Na]+	521.02535	224.2
[M-H]-	497.02885	219.8
[M+NH4]+	516.06995	223.8
[M+K]+	536.99929	204.7
[M+H-H2O]+	481.03339	207.0
[M+HCOO]-	543.03433	223.0
[M+CH3COO]-	557.04998	237.3
[M+Na-2H]-	519.01080	212.0
[M]+	498.03558	222.4
[M]-	498.03668	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.04341

212.0

[M+Na]+

521.02535

224.2

[M-H]-

497.02885

219.8

[M+NH4]+

516.06995

223.8

[M+K]+

536.99929

204.7

[M+H-H2O]+

481.03339

207.0

[M+HCOO]-

543.03433

223.0

[M+CH3COO]-

557.04998

237.3

[M+Na-2H]-

519.01080

212.0

[M]+

498.03558

222.4

[M]-

498.03668

222.4

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

311315-59-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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