CID 1570521

477331-57-0

Structural Information

Molecular Formula
C25H24ClN5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H24ClN5OS/c1-17-4-12-22(13-5-17)31-24(18-6-8-19(26)9-7-18)28-29-25(31)33-16-23(32)27-20-10-14-21(15-11-20)30(2)3/h4-15H,16H2,1-3H3,(H,27,32)
InChIKey
GHASAROUJZWNEI-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.139 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.14628 214.4
[M+Na]+ 500.12822 222.6
[M-H]- 476.13172 225.2
[M+NH4]+ 495.17282 221.4
[M+K]+ 516.10216 214.5
[M+H-H2O]+ 460.13626 203.0
[M+HCOO]- 522.13720 226.8
[M+CH3COO]- 536.15285 222.7
[M+Na-2H]- 498.11367 212.3
[M]+ 477.13845 220.9
[M]- 477.13955 220.9
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.