CID 1988410

2-{[4-amino-5-(3,4-dimethoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,6-dimethylphenyl)acetamide

Structural Information

Molecular Formula
C20H23N5O3S
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CSC2=NN=C(N2N)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C20H23N5O3S/c1-12-6-5-7-13(2)18(12)22-17(26)11-29-20-24-23-19(25(20)21)14-8-9-15(27-3)16(10-14)28-4/h5-10H,11,21H2,1-4H3,(H,22,26)
InChIKey
XIRBBYXZBOLFPC-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.15216 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.15944 198.8
[M+Na]+ 436.14138 207.3
[M-H]- 412.14488 205.6
[M+NH4]+ 431.18598 207.2
[M+K]+ 452.11532 201.5
[M+H-H2O]+ 396.14942 188.7
[M+HCOO]- 458.15036 215.4
[M+CH3COO]- 472.16601 229.6
[M+Na-2H]- 434.12683 196.3
[M]+ 413.15161 204.7
[M]- 413.15271 204.7
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.