CID 3001144

Bdbm2156

Structural Information

Molecular Formula
C16H13ClN4O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCNC(=S)NC3=NC=C(C=C3)Cl
InChI
InChI=1S/C16H13ClN4O2S/c17-10-5-6-13(19-9-10)20-16(24)18-7-8-21-14(22)11-3-1-2-4-12(11)15(21)23/h1-6,9H,7-8H2,(H2,18,19,20,24)
InChIKey
HDMIEYWFCFYJJE-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.04477 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.05205 181.2
[M+Na]+ 383.03399 190.5
[M-H]- 359.03749 186.7
[M+NH4]+ 378.07859 195.1
[M+K]+ 399.00793 183.3
[M+H-H2O]+ 343.04203 173.7
[M+HCOO]- 405.04297 193.8
[M+CH3COO]- 419.05862 191.4
[M+Na-2H]- 381.01944 182.2
[M]+ 360.04422 184.9
[M]- 360.04532 184.9
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.