CID 394448

Nsc697922

Structural Information

Molecular Formula
C15H14N2O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC(=C(C=C32)[N+](=O)[O-])O
InChI
InChI=1S/C15H14N2O5S/c1-10-2-4-12(5-3-10)23(21,22)16-7-6-11-8-15(18)14(17(19)20)9-13(11)16/h2-5,8-9,18H,6-7H2,1H3
InChIKey
XLFMHKVIDVPBAY-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindol-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.06235 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.069626 173.0
[M+Na]+ 357.051568 180.6
[M-H]- 333.055074 178.9
[M+NH4]+ 352.096173 187.0
[M+K]+ 373.025508 172.1
[M+H-H2O]+ 317.059610 171.0
[M+HCOO]- 379.060551 188.5
[M+CH3COO]- 393.076201 197.6
[M+Na-2H]- 355.037016 178.3
[M]+ 334.06180142 173.6
[M]- 334.06289858 173.6
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.