CID 9567624

Acetic acid, [(3-methyl-1h-1,2,4-triazol-5-yl)thio]-, [(1e)-1-(2-chlorophenyl)ethylidene]hydrazide

Structural Information

Molecular Formula
C13H14ClN5OS
SMILES
CC1=NC(=NN1)SCC(=O)N/N=C(\C)/C2=CC=CC=C2Cl
InChI
InChI=1S/C13H14ClN5OS/c1-8(10-5-3-4-6-11(10)14)16-18-12(20)7-21-13-15-9(2)17-19-13/h3-6H,7H2,1-2H3,(H,18,20)(H,15,17,19)/b16-8+
InChIKey
KTTQLGDKOWQDBX-LZYBPNLTSA-N
Compound name
N-[(E)-1-(2-chlorophenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.06076 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.06804 172.1
[M+Na]+ 346.04998 180.3
[M-H]- 322.05348 175.6
[M+NH4]+ 341.09458 185.1
[M+K]+ 362.02392 174.2
[M+H-H2O]+ 306.05802 163.6
[M+HCOO]- 368.05896 184.6
[M+CH3COO]- 382.07461 207.3
[M+Na-2H]- 344.03543 172.4
[M]+ 323.06021 175.4
[M]- 323.06131 175.4
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.