CID 3032378

Ammonium n-phenyldithiocarbamate

Structural Information

Molecular Formula
C7H7NS2
SMILES
C1=CC=C(C=C1)NC(=S)S
InChI
InChI=1S/C7H7NS2/c9-7(10)8-6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)
InChIKey
SUSXWKRWORPGPG-UHFFFAOYSA-N
Compound name
phenylcarbamodithioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

313
Patents

169.002 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.009276 130.0
[M+Na]+ 191.991218 137.8
[M-H]- 167.994724 133.6
[M+NH4]+ 187.035823 150.7
[M+K]+ 207.965158 133.4
[M+H-H2O]+ 151.999260 124.3
[M+HCOO]- 214.000201 144.0
[M+CH3COO]- 228.015851 178.2
[M+Na-2H]- 189.976666 132.7
[M]+ 169.00145142 129.9
[M]- 169.00254858 129.9
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