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

1
Patents

194.05139 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.058666 141.1
[M+Na]+ 217.040608 146.9
[M-H]- 193.044114 144.1
[M+NH4]+ 212.085213 159.8
[M+K]+ 233.014548 143.5
[M+H-H2O]+ 177.048650 134.5
[M+HCOO]- 239.049591 160.0
[M+CH3COO]- 253.065241 185.5
[M+Na-2H]- 215.026056 143.4
[M]+ 194.05084142 139.2
[M]- 194.05193858 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

patents stripe