CID 135607644

478253-84-8

Structural Information

Molecular Formula
C16H13ClN4O2S
SMILES
COC1=CC=CC(=C1O)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C16H13ClN4O2S/c1-23-13-8-4-5-10(14(13)22)9-18-21-15(19-20-16(21)24)11-6-2-3-7-12(11)17/h2-9,22H,1H3,(H,20,24)/b18-9+
InChIKey
SXANHRBZMFOPRC-GIJQJNRQSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.04477 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.05205 181.1
[M+Na]+ 383.03399 192.8
[M-H]- 359.03749 187.2
[M+NH4]+ 378.07859 192.5
[M+K]+ 399.00793 184.2
[M+H-H2O]+ 343.04203 172.5
[M+HCOO]- 405.04297 193.6
[M+CH3COO]- 419.05862 191.7
[M+Na-2H]- 381.01944 181.0
[M]+ 360.04422 185.6
[M]- 360.04532 185.6
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.