CID 9567694

Bdbm5117

Structural Information

Molecular Formula
C15H17N3O6S2
SMILES
CC(C)C1=C(N(/C(=N/S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])/S1)C)C(=O)OC
InChI
InChI=1S/C15H17N3O6S2/c1-9(2)13-12(14(19)24-4)17(3)15(25-13)16-26(22,23)11-7-5-6-10(8-11)18(20)21/h5-9H,1-4H3/b16-15-
InChIKey
LFGXXVVLMPMFNY-NXVVXOECSA-N
Compound name
methyl (2Z)-3-methyl-2-(3-nitrophenyl)sulfonylimino-5-propan-2-yl-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.05588 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.06316 189.3
[M+Na]+ 422.04510 195.5
[M-H]- 398.04860 196.3
[M+NH4]+ 417.08970 200.5
[M+K]+ 438.01904 187.5
[M+H-H2O]+ 382.05314 186.1
[M+HCOO]- 444.05408 202.8
[M+CH3COO]- 458.06973 214.0
[M+Na-2H]- 420.03055 191.2
[M]+ 399.05533 193.5
[M]- 399.05643 193.5
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.