CID 1888715

476486-02-9

Structural Information

Molecular Formula
C25H22Cl2N4O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C(=C3)C)Cl)OC)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H22Cl2N4O2S/c1-15-4-10-19(11-5-15)31-24(17-6-8-18(26)9-7-17)29-30-25(31)34-14-23(32)28-21-12-16(2)20(27)13-22(21)33-3/h4-13H,14H2,1-3H3,(H,28,32)
InChIKey
WTZNJIXGHDTAOZ-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.08405 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.09133 219.7
[M+Na]+ 535.07327 230.1
[M-H]- 511.07677 229.1
[M+NH4]+ 530.11787 226.0
[M+K]+ 551.04721 221.1
[M+H-H2O]+ 495.08131 209.2
[M+HCOO]- 557.08225 225.7
[M+CH3COO]- 571.09790 227.6
[M+Na-2H]- 533.05872 215.3
[M]+ 512.08350 228.8
[M]- 512.08460 228.8
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.