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 195.7
[M+Na]+ 438.07620 205.2
[M-H]- 414.07970 201.0
[M+NH4]+ 433.12080 203.7
[M+K]+ 454.05014 197.2
[M+H-H2O]+ 398.08424 185.3
[M+HCOO]- 460.08518 206.4
[M+CH3COO]- 474.10083 204.5
[M+Na-2H]- 436.06165 194.5
[M]+ 415.08643 202.4
[M]- 415.08753 202.4
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.