CID 9579504

140835-41-2

Structural Information

Molecular Formula
C15H15ClN6OS
SMILES
C/C(=N\NC(=O)NNC(=S)NC1=CC=CC=C1Cl)/C2=CC=CC=N2
InChI
InChI=1S/C15H15ClN6OS/c1-10(12-7-4-5-9-17-12)19-20-14(23)21-22-15(24)18-13-8-3-2-6-11(13)16/h2-9H,1H3,(H2,18,22,24)(H2,20,21,23)/b19-10+
InChIKey
VCVUIETUULEIFI-VXLYETTFSA-N
Compound name
1-[(2-chlorophenyl)carbamothioylamino]-3-[(E)-1-pyridin-2-ylethylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.07166 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.07894 181.4
[M+Na]+ 385.06088 185.7
[M-H]- 361.06438 187.7
[M+NH4]+ 380.10548 192.7
[M+K]+ 401.03482 180.0
[M+H-H2O]+ 345.06892 172.5
[M+HCOO]- 407.06986 198.6
[M+CH3COO]- 421.08551 222.3
[M+Na-2H]- 383.04633 185.3
[M]+ 362.07111 181.5
[M]- 362.07221 181.5
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

No patent data available for this compound.