CID 99495

Thiobenzamide s-oxide

Structural Information

Molecular Formula
C7H7NOS
SMILES
C1=CC=C(C=C1)C(=S=O)N
InChI
InChI=1S/C7H7NOS/c8-7(10-9)6-4-2-1-3-5-6/h1-5H,8H2
InChIKey
GZEKDPVRFJUKQC-UHFFFAOYSA-N
Compound name
phenyl(sulfinyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

153.02484 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.03212 128.3
[M+Na]+ 176.01406 136.2
[M-H]- 152.01756 131.8
[M+NH4]+ 171.05866 149.2
[M+K]+ 191.98800 133.0
[M+H-H2O]+ 136.02210 122.6
[M+HCOO]- 198.02304 148.1
[M+CH3COO]- 212.03869 173.7
[M+Na-2H]- 173.99951 132.2
[M]+ 153.02429 127.1
[M]- 153.02539 127.1
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