CID 3032712

Benzyldithiocarbamic acid allyl ester

Structural Information

Molecular Formula
C11H13NS2
SMILES
C=CCSC(=S)NCC1=CC=CC=C1
InChI
InChI=1S/C11H13NS2/c1-2-8-14-11(13)12-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,12,13)
InChIKey
AQVASNPNJRGTAY-UHFFFAOYSA-N
Compound name
prop-2-enyl N-benzylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.04893 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.05621 146.6
[M+Na]+ 246.03815 153.0
[M-H]- 222.04165 149.5
[M+NH4]+ 241.08275 165.2
[M+K]+ 262.01209 147.1
[M+H-H2O]+ 206.04619 140.2
[M+HCOO]- 268.04713 159.5
[M+CH3COO]- 282.06278 188.5
[M+Na-2H]- 244.02360 147.5
[M]+ 223.04838 147.1
[M]- 223.04948 147.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.