CID 2771319

59749-96-1

Structural Information

Molecular Formula
C9H10N2OS
SMILES
C1=CC=C(C=C1)NC(=O)CC(=S)N
InChI
InChI=1S/C9H10N2OS/c10-8(13)6-9(12)11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,13)(H,11,12)
InChIKey
DDBQKNUNQJKLNS-UHFFFAOYSA-N
Compound name
3-amino-N-phenyl-3-sulfanylidenepropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

194.05139 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.05867 141.1
[M+Na]+ 217.04061 146.9
[M-H]- 193.04411 144.1
[M+NH4]+ 212.08521 159.8
[M+K]+ 233.01455 143.5
[M+H-H2O]+ 177.04865 134.5
[M+HCOO]- 239.04959 160.0
[M+CH3COO]- 253.06524 185.5
[M+Na-2H]- 215.02606 143.4
[M]+ 194.05084 139.2
[M]- 194.05194 139.2
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

No patent data available for this compound.