CID 501130

4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol

Structural Information

Molecular Formula
C12H10N2O4S
SMILES
C1=CC=[N+](C(=C1)SCC2=C(C=CC(=C2)[N+](=O)[O-])O)[O-]
InChI
InChI=1S/C12H10N2O4S/c15-11-5-4-10(14(17)18)7-9(11)8-19-12-3-1-2-6-13(12)16/h1-7,15H,8H2
InChIKey
MMKYTJCXHNCRMU-UHFFFAOYSA-N
Compound name
4-nitro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.03613 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.04341 159.8
[M+Na]+ 301.02535 165.9
[M-H]- 277.02885 163.0
[M+NH4]+ 296.06995 171.7
[M+K]+ 316.99929 152.2
[M+H-H2O]+ 261.03339 160.8
[M+HCOO]- 323.03433 176.5
[M+CH3COO]- 337.04998 180.4
[M+Na-2H]- 299.01080 166.1
[M]+ 278.03558 156.5
[M]- 278.03668 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.