CID 3042814

60560-45-4

Structural Information

Molecular Formula
C9H13N3S
SMILES
CC(C)NC(=S)NC1=CC=CC=N1
InChI
InChI=1S/C9H13N3S/c1-7(2)11-9(13)12-8-5-3-4-6-10-8/h3-7H,1-2H3,(H2,10,11,12,13)
InChIKey
VOUIBGCNFWNXSC-UHFFFAOYSA-N
Compound name
1-propan-2-yl-3-pyridin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

195.08302 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09030 142.2
[M+Na]+ 218.07224 148.0
[M-H]- 194.07574 144.4
[M+NH4]+ 213.11684 160.1
[M+K]+ 234.04618 145.0
[M+H-H2O]+ 178.08028 135.0
[M+HCOO]- 240.08122 160.2
[M+CH3COO]- 254.09687 187.0
[M+Na-2H]- 216.05769 145.6
[M]+ 195.08247 141.1
[M]- 195.08357 141.1
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