CID 118804706

107774-86-7

Structural Information

Molecular Formula
C14H12ClN3S
SMILES
C1=CC=C(C=C1)/C=N/N(C2=CC(=CC=C2)Cl)C(=S)N
InChI
InChI=1S/C14H12ClN3S/c15-12-7-4-8-13(9-12)18(14(16)19)17-10-11-5-2-1-3-6-11/h1-10H,(H2,16,19)/b17-10+
InChIKey
QFMBKSVOGUQQGH-LICLKQGHSA-N
Compound name
1-[(E)-benzylideneamino]-1-(3-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.04404 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05132 164.6
[M+Na]+ 312.03326 171.6
[M-H]- 288.03676 173.3
[M+NH4]+ 307.07786 181.4
[M+K]+ 328.00720 165.8
[M+H-H2O]+ 272.04130 157.0
[M+HCOO]- 334.04224 182.8
[M+CH3COO]- 348.05789 208.4
[M+Na-2H]- 310.01871 167.4
[M]+ 289.04349 166.3
[M]- 289.04459 166.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.