CID 60055

32403-69-3

Structural Information

Molecular Formula
C8H6N2O6S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SCC(=O)O
InChI
InChI=1S/C8H6N2O6S/c11-8(12)4-17-7-2-1-5(9(13)14)3-6(7)10(15)16/h1-3H,4H2,(H,11,12)
InChIKey
RDEPTRFZTKVALC-UHFFFAOYSA-N
Compound name
2-(2,4-dinitrophenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

101
Patents

257.99466 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.00194 151.4
[M+Na]+ 280.98388 156.3
[M-H]- 256.98738 153.7
[M+NH4]+ 276.02848 165.1
[M+K]+ 296.95782 145.6
[M+H-H2O]+ 240.99192 153.5
[M+HCOO]- 302.99286 170.0
[M+CH3COO]- 317.00851 179.2
[M+Na-2H]- 278.96933 156.7
[M]+ 257.99411 149.2
[M]- 257.99521 149.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe