CID 3848764

618441-50-2

Structural Information

Molecular Formula
C21H24N4OS
SMILES
CC1=CC(=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC(=C3C)C)C)C
InChI
InChI=1S/C21H24N4OS/c1-13-9-10-19(15(3)11-13)25-17(5)23-24-21(25)27-12-20(26)22-18-8-6-7-14(2)16(18)4/h6-11H,12H2,1-5H3,(H,22,26)
InChIKey
TXAAOWIRARHHMT-UHFFFAOYSA-N
Compound name
N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.16708 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17436 193.4
[M+Na]+ 403.15630 203.3
[M-H]- 379.15980 200.6
[M+NH4]+ 398.20090 204.2
[M+K]+ 419.13024 196.2
[M+H-H2O]+ 363.16434 183.7
[M+HCOO]- 425.16528 209.0
[M+CH3COO]- 439.18093 223.5
[M+Na-2H]- 401.14175 190.0
[M]+ 380.16653 198.7
[M]- 380.16763 198.7
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.