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]+ 335.06963 173.0
[M+Na]+ 357.05157 180.6
[M-H]- 333.05507 178.9
[M+NH4]+ 352.09617 187.0
[M+K]+ 373.02551 172.1
[M+H-H2O]+ 317.05961 171.0
[M+HCOO]- 379.06055 188.5
[M+CH3COO]- 393.07620 197.6
[M+Na-2H]- 355.03702 178.3
[M]+ 334.06180 173.6
[M]- 334.06290 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.