CID 9567697

Bdbm5121

Structural Information

Molecular Formula
C14H16N4O5S2
SMILES
CC(C)C1=C(N(/C(=N/S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])/S1)C)C(=O)N
InChI
InChI=1S/C14H16N4O5S2/c1-8(2)12-11(13(15)19)17(3)14(24-12)16-25(22,23)10-6-4-5-9(7-10)18(20)21/h4-8H,1-3H3,(H2,15,19)/b16-14-
InChIKey
GHFIJZDKYNCSQG-PEZBUJJGSA-N
Compound name
(2Z)-3-methyl-2-(3-nitrophenyl)sulfonylimino-5-propan-2-yl-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.0562 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.06348 184.2
[M+Na]+ 407.04542 190.0
[M-H]- 383.04892 190.6
[M+NH4]+ 402.09002 195.3
[M+K]+ 423.01936 181.1
[M+H-H2O]+ 367.05346 180.7
[M+HCOO]- 429.05440 197.9
[M+CH3COO]- 443.07005 213.9
[M+Na-2H]- 405.03087 186.2
[M]+ 384.05565 185.0
[M]- 384.05675 185.0
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.