CID 25202663

Phenylthioacetohydroximate

Structural Information

Molecular Formula
C8H8NOS
SMILES
C1=CC=C(C=C1)CC(=S)N[O-]
InChI
InChI=1S/C8H8NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H-,9,10,11)/q-1
InChIKey
XHOSAOPRGRQKNW-UHFFFAOYSA-N
Compound name
N-oxido-2-phenylethanethioamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

166.03265 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03993 131.1
[M+Na]+ 189.02187 137.8
[M-H]- 165.02537 133.2
[M+NH4]+ 184.06647 151.0
[M+K]+ 204.99581 135.3
[M+H-H2O]+ 149.02991 127.5
[M+HCOO]- 211.03085 150.5
[M+CH3COO]- 225.04650 175.0
[M+Na-2H]- 187.00732 134.7
[M]+ 166.03210 129.5
[M]- 166.03320 129.5
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