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]+ 390.078596 187.5
[M+Na]+ 412.060538 196.7
[M-H]- 388.064044 194.0
[M+NH4]+ 407.105143 197.5
[M+K]+ 428.034478 189.6
[M+H-H2O]+ 372.068580 178.0
[M+HCOO]- 434.069521 200.5
[M+CH3COO]- 448.085171 197.1
[M+Na-2H]- 410.045986 187.3
[M]+ 389.07077142 192.4
[M]- 389.07186858 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.