CID 58035962

1158958-96-3

Structural Information

Molecular Formula
C11H13N3S2
SMILES
CC(C)(C#N)SC(=S)N(C)C1=CC=NC=C1
InChI
InChI=1S/C11H13N3S2/c1-11(2,8-12)16-10(15)14(3)9-4-6-13-7-5-9/h4-7H,1-3H3
InChIKey
PYVIBYAVTHICFS-UHFFFAOYSA-N
Compound name
2-cyanopropan-2-yl N-methyl-N-pyridin-4-ylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

213
Patents

251.05508 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.06236 164.8
[M+Na]+ 274.04430 173.3
[M-H]- 250.04780 168.3
[M+NH4]+ 269.08890 180.0
[M+K]+ 290.01824 170.5
[M+H-H2O]+ 234.05234 151.3
[M+HCOO]- 296.05328 172.4
[M+CH3COO]- 310.06893 207.3
[M+Na-2H]- 272.02975 165.3
[M]+ 251.05453 161.9
[M]- 251.05563 161.9
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