CID 3001137

149488-28-8

Structural Information

Molecular Formula
C13H15ClN4S
SMILES
CN1C=CC=C1CCNC(=S)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C13H15ClN4S/c1-18-8-2-3-11(18)6-7-15-13(19)17-12-5-4-10(14)9-16-12/h2-5,8-9H,6-7H2,1H3,(H2,15,16,17,19)
InChIKey
ZSZWKTOHWQELQK-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.0706 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07788 166.2
[M+Na]+ 317.05982 174.7
[M-H]- 293.06332 170.8
[M+NH4]+ 312.10442 181.9
[M+K]+ 333.03376 168.1
[M+H-H2O]+ 277.06786 158.4
[M+HCOO]- 339.06880 180.6
[M+CH3COO]- 353.08445 202.3
[M+Na-2H]- 315.04527 167.2
[M]+ 294.07005 168.9
[M]- 294.07115 168.9
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

No patent data available for this compound.