CID 3666028

483308-31-2

Structural Information

Molecular Formula
C19H21N5O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)OC)OC)C3=CN=CC=C3
InChI
InChI=1S/C19H21N5O3S/c1-4-24-18(13-6-5-9-20-11-13)22-23-19(24)28-12-17(25)21-15-8-7-14(26-2)10-16(15)27-3/h5-11H,4,12H2,1-3H3,(H,21,25)
InChIKey
UGXBBKHBCMNBSF-UHFFFAOYSA-N
Compound name
N-(2,4-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1365 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14378 193.4
[M+Na]+ 422.12572 201.8
[M-H]- 398.12922 198.9
[M+NH4]+ 417.17032 201.2
[M+K]+ 438.09966 196.2
[M+H-H2O]+ 382.13376 182.7
[M+HCOO]- 444.13470 208.9
[M+CH3COO]- 458.15035 222.1
[M+Na-2H]- 420.11117 192.9
[M]+ 399.13595 200.2
[M]- 399.13705 200.2
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.