CID 11309882

N-(2-sulfanylethyl)benzamide

Structural Information

Molecular Formula
C9H11NOS
SMILES
C1=CC=C(C=C1)C(=O)NCCS
InChI
InChI=1S/C9H11NOS/c11-9(10-6-7-12)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)
InChIKey
VQLAUZQBHULEDZ-UHFFFAOYSA-N
Compound name
N-(2-sulfanylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

63
Patents

181.05614 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.06342 137.3
[M+Na]+ 204.04536 144.1
[M-H]- 180.04886 140.9
[M+NH4]+ 199.08996 157.4
[M+K]+ 220.01930 141.3
[M+H-H2O]+ 164.05340 131.1
[M+HCOO]- 226.05434 156.9
[M+CH3COO]- 240.06999 181.3
[M+Na-2H]- 202.03081 141.3
[M]+ 181.05559 138.5
[M]- 181.05669 138.5
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