CID 1051825

565160-80-7

Structural Information

Molecular Formula
C17H16ClN5O2S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H16ClN5O2S/c1-25-14-8-6-13(7-9-14)20-15(24)10-26-17-22-21-16(23(17)19)11-2-4-12(18)5-3-11/h2-9H,10,19H2,1H3,(H,20,24)
InChIKey
DKTVKWPPGZBSFK-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.07132 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.07860 187.5
[M+Na]+ 412.06054 196.7
[M-H]- 388.06404 194.0
[M+NH4]+ 407.10514 197.5
[M+K]+ 428.03448 189.6
[M+H-H2O]+ 372.06858 178.0
[M+HCOO]- 434.06952 200.5
[M+CH3COO]- 448.08517 197.1
[M+Na-2H]- 410.04599 187.3
[M]+ 389.07077 192.4
[M]- 389.07187 192.4
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.