CID 392960

Nsc694174

Structural Information

Molecular Formula
C15H13N3O3S
SMILES
CSC1(C2=C(C=CC=C2[N+](=O)[O-])NC1=O)CC3=CC=CC=N3
InChI
InChI=1S/C15H13N3O3S/c1-22-15(9-10-5-2-3-8-16-10)13-11(17-14(15)19)6-4-7-12(13)18(20)21/h2-8H,9H2,1H3,(H,17,19)
InChIKey
UHHWDYRLXCGJSV-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-4-nitro-3-(pyridin-2-ylmethyl)-1H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06775 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07503 168.4
[M+Na]+ 338.05697 176.4
[M-H]- 314.06047 172.6
[M+NH4]+ 333.10157 183.9
[M+K]+ 354.03091 166.7
[M+H-H2O]+ 298.06501 165.5
[M+HCOO]- 360.06595 183.9
[M+CH3COO]- 374.08160 194.8
[M+Na-2H]- 336.04242 173.9
[M]+ 315.06720 168.0
[M]- 315.06830 168.0
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.