CID 6861333

478255-02-6

Structural Information

Molecular Formula
C17H16ClN5S
SMILES
CN(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H16ClN5S/c1-22(2)15-8-6-12(7-9-15)11-19-23-16(20-21-17(23)24)13-4-3-5-14(18)10-13/h3-11H,1-2H3,(H,21,24)/b19-11+
InChIKey
VLTAXXKEMIVQDN-YBFXNURJSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.08148 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08876 183.2
[M+Na]+ 380.07070 193.8
[M-H]- 356.07420 191.4
[M+NH4]+ 375.11530 195.6
[M+K]+ 396.04464 185.7
[M+H-H2O]+ 340.07874 173.5
[M+HCOO]- 402.07968 197.9
[M+CH3COO]- 416.09533 194.0
[M+Na-2H]- 378.05615 183.6
[M]+ 357.08093 187.4
[M]- 357.08203 187.4
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.