PubChemLite - 105241-82-5 (C22H22ClN5O3S)

Structural Information

Molecular Formula

SMILES

COC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(N=C2)C5=CC=CC=C5Cl

InChI

InChI=1S/C22H22ClN5O3S/c1-30-22-26-25-18-13-24-20(15-4-2-3-5-17(15)23)16-12-14(32-21(16)28(18)22)6-7-19(29)27-8-10-31-11-9-27/h2-5,12-13,20H,6-11H2,1H3

InChIKey

YSRZVJFMKDVWBW-UHFFFAOYSA-N

Compound name

3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one

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]+	472.12048	209.0
[M+Na]+	494.10242	219.2
[M-H]-	470.10592	216.8
[M+NH4]+	489.14702	216.0
[M+K]+	510.07636	217.3
[M+H-H2O]+	454.11046	197.7
[M+HCOO]-	516.11140	213.9
[M+CH3COO]-	530.12705	216.7
[M+Na-2H]-	492.08787	205.1
[M]+	471.11265	213.4
[M]-	471.11375	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.12048

209.0

[M+Na]+

494.10242

219.2

[M-H]-

470.10592

216.8

[M+NH4]+

489.14702

216.0

[M+K]+

510.07636

217.3

[M+H-H2O]+

454.11046

197.7

[M+HCOO]-

516.11140

213.9

[M+CH3COO]-

530.12705

216.7

[M+Na-2H]-

492.08787

205.1

[M]+

471.11265

213.4

[M]-

471.11375

213.4

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

105241-82-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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