CID 5494339

Nsc668321

Structural Information

Molecular Formula
C14H13ClN4S
SMILES
C/C(=N\NC(=S)NC1=CC(=CC=C1)Cl)/C2=CC=CC=N2
InChI
InChI=1S/C14H13ClN4S/c1-10(13-7-2-3-8-16-13)18-19-14(20)17-12-6-4-5-11(15)9-12/h2-9H,1H3,(H2,17,19,20)/b18-10+
InChIKey
QJEQNMXYYQUOAY-VCHYOVAHSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

304.05493 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06221 167.4
[M+Na]+ 327.04415 174.0
[M-H]- 303.04765 173.9
[M+NH4]+ 322.08875 181.9
[M+K]+ 343.01809 167.6
[M+H-H2O]+ 287.05219 159.2
[M+HCOO]- 349.05313 183.5
[M+CH3COO]- 363.06878 208.5
[M+Na-2H]- 325.02960 171.2
[M]+ 304.05438 168.6
[M]- 304.05548 168.6
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.