CID 9567695

Bdbm5056

Structural Information

Molecular Formula
C13H14ClN3O4S2
SMILES
CC(C)C1=C(N(/C(=N/S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])/S1)C)Cl
InChI
InChI=1S/C13H14ClN3O4S2/c1-8(2)11-12(14)16(3)13(22-11)15-23(20,21)10-6-4-5-9(7-10)17(18)19/h4-8H,1-3H3/b15-13-
InChIKey
AFVZLFVXYHZWTF-SQFISAMPSA-N
Compound name
(NZ)-N-(4-chloro-3-methyl-5-propan-2-yl-1,3-thiazol-2-ylidene)-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

375.0114 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.01868 182.6
[M+Na]+ 398.00062 190.7
[M-H]- 374.00412 190.0
[M+NH4]+ 393.04522 196.1
[M+K]+ 413.97456 180.9
[M+H-H2O]+ 358.00866 180.7
[M+HCOO]- 420.00960 192.7
[M+CH3COO]- 434.02525 208.4
[M+Na-2H]- 395.98607 184.4
[M]+ 375.01085 186.8
[M]- 375.01195 186.8
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

No patent data available for this compound.