CID 15173738

Phenylmethanesulfenic acid

Structural Information

Molecular Formula
C7H8OS
SMILES
C1=CC=C(C=C1)CSO
InChI
InChI=1S/C7H8OS/c8-9-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
PWRKXLBZLTYQGN-UHFFFAOYSA-N
Compound name
hydroxysulfanylmethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

207
Patents

140.02959 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.036866 124.7
[M+Na]+ 163.018808 132.9
[M-H]- 139.022314 127.4
[M+NH4]+ 158.063413 146.3
[M+K]+ 178.992748 130.1
[M+H-H2O]+ 123.026850 119.7
[M+HCOO]- 185.027791 143.5
[M+CH3COO]- 199.043441 168.6
[M+Na-2H]- 161.004256 130.1
[M]+ 140.02904142 125.7
[M]- 140.03013858 125.7
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