CID 3032774

Phenethyldithiocarbamic acid sodium salt

Structural Information

Molecular Formula
C9H11NS2
SMILES
C1=CC=C(C=C1)CCNC(=S)S
InChI
InChI=1S/C9H11NS2/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,12)
InChIKey
BZIYHCQUSPCWQC-UHFFFAOYSA-N
Compound name
2-phenylethylcarbamodithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

50
Patents

197.0333 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.04058 138.5
[M+Na]+ 220.02252 145.4
[M-H]- 196.02602 141.7
[M+NH4]+ 215.06712 158.1
[M+K]+ 235.99646 140.6
[M+H-H2O]+ 180.03056 132.4
[M+HCOO]- 242.03150 151.8
[M+CH3COO]- 256.04715 184.2
[M+Na-2H]- 218.00797 140.3
[M]+ 197.03275 139.1
[M]- 197.03385 139.1
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