CID 2737089

175278-54-3

Structural Information

Molecular Formula
C12H8N2O3S
SMILES
C1=CC=NC(=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])C=O
InChI
InChI=1S/C12H8N2O3S/c15-8-9-7-10(14(16)17)4-5-11(9)18-12-3-1-2-6-13-12/h1-8H
InChIKey
DYCDKUHKWVDHJU-UHFFFAOYSA-N
Compound name
5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

260.02557 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.03285 153.7
[M+Na]+ 283.01479 161.5
[M-H]- 259.01829 159.6
[M+NH4]+ 278.05939 168.5
[M+K]+ 298.98873 153.0
[M+H-H2O]+ 243.02283 150.1
[M+HCOO]- 305.02377 173.6
[M+CH3COO]- 319.03942 187.3
[M+Na-2H]- 281.00024 159.7
[M]+ 260.02502 154.3
[M]- 260.02612 154.3
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

patents stripe