CID 12898770

Cyanomethyl benzodithioate

Structural Information

Molecular Formula
C9H7NS2
SMILES
C1=CC=C(C=C1)C(=S)SCC#N
InChI
InChI=1S/C9H7NS2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,7H2
InChIKey
SBFVXSRJTJHHPR-UHFFFAOYSA-N
Compound name
cyanomethyl benzenecarbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

182
Patents

193.002 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.00928 146.8
[M+Na]+ 215.99122 157.2
[M-H]- 191.99472 151.1
[M+NH4]+ 211.03582 165.3
[M+K]+ 231.96516 152.8
[M+H-H2O]+ 175.99926 135.0
[M+HCOO]- 238.00020 156.6
[M+CH3COO]- 252.01585 192.9
[M+Na-2H]- 213.97667 147.8
[M]+ 193.00145 143.4
[M]- 193.00255 143.4
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