CID 6861329

478254-77-2

Structural Information

Molecular Formula
C17H15ClN4O2S
SMILES
COC1=CC(=C(C=C1)OC)/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H15ClN4O2S/c1-23-14-6-7-15(24-2)12(9-14)10-19-22-16(20-21-17(22)25)11-4-3-5-13(18)8-11/h3-10H,1-2H3,(H,21,25)/b19-10+
InChIKey
HMIWKSCAJFVHLA-VXLYETTFSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.06042 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.06770 185.6
[M+Na]+ 397.04964 197.3
[M-H]- 373.05314 192.9
[M+NH4]+ 392.09424 197.2
[M+K]+ 413.02358 189.3
[M+H-H2O]+ 357.05768 176.4
[M+HCOO]- 419.05862 199.3
[M+CH3COO]- 433.07427 196.4
[M+Na-2H]- 395.03509 185.4
[M]+ 374.05987 192.3
[M]- 374.06097 192.3
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.