CID 9567685

Bdbm5119

Structural Information

Molecular Formula
C16H21N3O4S2
SMILES
CCN\1C(=C(S/C1=N\S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])C(C)(C)C)C
InChI
InChI=1S/C16H21N3O4S2/c1-6-18-11(2)14(16(3,4)5)24-15(18)17-25(22,23)13-9-7-8-12(10-13)19(20)21/h7-10H,6H2,1-5H3/b17-15-
InChIKey
ZMBHEFAFPIBBJU-ICFOKQHNSA-N
Compound name
(NZ)-N-(5-tert-butyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.09735 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10463 189.3
[M+Na]+ 406.08657 196.7
[M-H]- 382.09007 196.5
[M+NH4]+ 401.13117 202.0
[M+K]+ 422.06051 187.4
[M+H-H2O]+ 366.09461 186.4
[M+HCOO]- 428.09555 202.7
[M+CH3COO]- 442.11120 212.5
[M+Na-2H]- 404.07202 193.0
[M]+ 383.09680 192.6
[M]- 383.09790 192.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.