CID 3855866

538337-32-5

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 198.0
[M+Na]+ 435.10168 206.8
[M-H]- 411.10518 204.2
[M+NH4]+ 430.14628 207.6
[M+K]+ 451.07562 197.9
[M+H-H2O]+ 395.10972 188.0
[M+HCOO]- 457.11066 209.2
[M+CH3COO]- 471.12631 206.8
[M+Na-2H]- 433.08713 195.5
[M]+ 412.11191 203.8
[M]- 412.11301 203.8
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.