CID 6918651

376640-41-4

Structural Information

Molecular Formula
C17H21ClN4O3S2
SMILES
CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=NC(=CS2)CC(=O)N3CCN(CC3)C
InChI
InChI=1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)
InChIKey
YDPRNGAPPNPYQQ-UHFFFAOYSA-N
Compound name
3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

1090
Patents

428.07437 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08165 196.5
[M+Na]+ 451.06359 204.1
[M-H]- 427.06709 202.3
[M+NH4]+ 446.10819 205.6
[M+K]+ 467.03753 197.1
[M+H-H2O]+ 411.07163 189.1
[M+HCOO]- 473.07257 198.8
[M+CH3COO]- 487.08822 221.3
[M+Na-2H]- 449.04904 193.9
[M]+ 428.07382 199.3
[M]- 428.07492 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe