CID 4989917

577762-32-4

Structural Information

Molecular Formula
C19H18ClN5O2S
SMILES
COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3)Cl
InChI
InChI=1S/C19H18ClN5O2S/c1-3-10-25-18(15-6-4-5-9-21-15)23-24-19(25)28-12-17(26)22-13-7-8-16(27-2)14(20)11-13/h3-9,11H,1,10,12H2,2H3,(H,22,26)
InChIKey
BPFIQNDRDZSEQM-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.08698 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09426 196.5
[M+Na]+ 438.07620 210.7
[M+NH4]+ 433.12080 202.1
[M+K]+ 454.05014 202.7
[M-H]- 414.07970 200.1
[M+Na-2H]- 436.06165 204.0
[M]+ 415.08643 200.2
[M]- 415.08753 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.