CID 393317

Nsc694982

Structural Information

Molecular Formula
C15H17N3O7S
SMILES
CC1=C(NC2=C(C=C(C(=C12)[N+](=O)[O-])N(CC=C)S(=O)(=O)C)OC)C(=O)O
InChI
InChI=1S/C15H17N3O7S/c1-5-6-17(26(4,23)24)9-7-10(25-3)13-11(14(9)18(21)22)8(2)12(16-13)15(19)20/h5,7,16H,1,6H2,2-4H3,(H,19,20)
InChIKey
OSBSDMZZNGLDLL-UHFFFAOYSA-N
Compound name
7-methoxy-3-methyl-5-[methylsulfonyl(prop-2-enyl)amino]-4-nitro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.07874 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08602 182.1
[M+Na]+ 406.06796 189.0
[M-H]- 382.07146 185.0
[M+NH4]+ 401.11256 193.7
[M+K]+ 422.04190 181.8
[M+H-H2O]+ 366.07600 180.4
[M+HCOO]- 428.07694 198.1
[M+CH3COO]- 442.09259 211.2
[M+Na-2H]- 404.05341 186.1
[M]+ 383.07819 187.2
[M]- 383.07929 187.2
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.