CID 393318

Nsc694983

Structural Information

Molecular Formula
C11H12N2O4S
SMILES
CC1(C2=C(C(=CC(=C2)[N+](=O)[O-])OC)NC1=O)SC
InChI
InChI=1S/C11H12N2O4S/c1-11(18-3)7-4-6(13(15)16)5-8(17-2)9(7)12-10(11)14/h4-5H,1-3H3,(H,12,14)
InChIKey
XRTBRFNUYYOUGC-UHFFFAOYSA-N
Compound name
7-methoxy-3-methyl-3-methylsulfanyl-5-nitro-1H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0518 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05908 154.5
[M+Na]+ 291.04102 163.5
[M-H]- 267.04452 157.2
[M+NH4]+ 286.08562 173.9
[M+K]+ 307.01496 156.0
[M+H-H2O]+ 251.04906 154.3
[M+HCOO]- 313.05000 171.1
[M+CH3COO]- 327.06565 187.4
[M+Na-2H]- 289.02647 159.3
[M]+ 268.05125 156.5
[M]- 268.05235 156.5
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.