CID 9964525

2-cyanopropan-2-yl benzenecarbodithioate

Structural Information

Molecular Formula
C11H11NS2
SMILES
CC(C)(C#N)SC(=S)C1=CC=CC=C1
InChI
InChI=1S/C11H11NS2/c1-11(2,8-12)14-10(13)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKey
IDSLBLWCPSAZBL-UHFFFAOYSA-N
Compound name
2-cyanopropan-2-yl benzenecarbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2012
Patents

221.0333 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.04058 158.8
[M+Na]+ 244.02252 168.6
[M-H]- 220.02602 163.0
[M+NH4]+ 239.06712 176.4
[M+K]+ 259.99646 164.3
[M+H-H2O]+ 204.03056 147.0
[M+HCOO]- 266.03150 166.7
[M+CH3COO]- 280.04715 198.4
[M+Na-2H]- 242.00797 159.3
[M]+ 221.03275 155.5
[M]- 221.03385 155.5
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