CID 3855866

2-((4-allyl-5-(((3-chloro-2-methylphenyl)amino)methyl)-4h-1,2,4-triazol-3-yl)thio)-1-phenylethanone

Structural Information

Molecular Formula
C21H21ClN4OS
SMILES
CC1=C(C=CC=C1Cl)NCC2=NN=C(N2CC=C)SCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H21ClN4OS/c1-3-12-26-20(13-23-18-11-7-10-17(22)15(18)2)24-25-21(26)28-14-19(27)16-8-5-4-6-9-16/h3-11,23H,1,12-14H2,2H3
InChIKey
LUBLJCUSXPRDPX-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloro-2-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.11246 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11974 198.8
[M+Na]+ 435.10168 213.3
[M+NH4]+ 430.14628 205.4
[M+K]+ 451.07562 203.9
[M-H]- 411.10518 203.6
[M+Na-2H]- 433.08713 206.6
[M]+ 412.11191 202.9
[M]- 412.11301 202.9
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.