CID 9567692

Bdbm5115

Structural Information

Molecular Formula
C17H23N3O4S2
SMILES
CC(C)CC1=C(S/C(=N\S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])/N1C)C(C)C
InChI
InChI=1S/C17H23N3O4S2/c1-11(2)9-15-16(12(3)4)25-17(19(15)5)18-26(23,24)14-8-6-7-13(10-14)20(21)22/h6-8,10-12H,9H2,1-5H3/b18-17-
InChIKey
VVTIEIUQNXGQMH-ZCXUNETKSA-N
Compound name
(NZ)-N-[3-methyl-4-(2-methylpropyl)-5-propan-2-yl-1,3-thiazol-2-ylidene]-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.113 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12028 191.3
[M+Na]+ 420.10222 197.2
[M-H]- 396.10572 198.1
[M+NH4]+ 415.14682 203.1
[M+K]+ 436.07616 188.2
[M+H-H2O]+ 380.11026 188.0
[M+HCOO]- 442.11120 203.7
[M+CH3COO]- 456.12685 217.2
[M+Na-2H]- 418.08767 191.5
[M]+ 397.11245 194.5
[M]- 397.11355 194.5
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.