CID 27050

P-nitrophenylthiol acetate

Structural Information

Molecular Formula
C8H7NO3S
SMILES
CC(=O)SC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO3S/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3
InChIKey
QCGPFSMQZNLBCA-UHFFFAOYSA-N
Compound name
S-(4-nitrophenyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

197.01466 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.02194 137.8
[M+Na]+ 220.00388 145.1
[M-H]- 196.00738 141.9
[M+NH4]+ 215.04848 156.7
[M+K]+ 235.97782 138.9
[M+H-H2O]+ 180.01192 136.5
[M+HCOO]- 242.01286 157.8
[M+CH3COO]- 256.02851 175.7
[M+Na-2H]- 217.98933 142.4
[M]+ 197.01411 138.2
[M]- 197.01521 138.2
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