CID 5482323

1-(5-chloroindol-3-yl)-3-hydroxy-3-(1h-[1,2,4]triazol-3-yl)-propenone

Structural Information

Molecular Formula
C13H9ClN4O2
SMILES
C1=CC2=C(C=C1Cl)C(=CN2)/C(=C/C(=O)C3=NC=NN3)/O
InChI
InChI=1S/C13H9ClN4O2/c14-7-1-2-10-8(3-7)9(5-15-10)11(19)4-12(20)13-16-6-17-18-13/h1-6,15,19H,(H,16,17,18)/b11-4-
InChIKey
CHXHCOOCJYALBS-WCIBSUBMSA-N
Compound name
(Z)-3-(5-chloro-1H-indol-3-yl)-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.0414 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04868 162.1
[M+Na]+ 311.03062 172.1
[M-H]- 287.03412 161.9
[M+NH4]+ 306.07522 175.4
[M+K]+ 327.00456 164.8
[M+H-H2O]+ 271.03866 153.9
[M+HCOO]- 333.03960 173.9
[M+CH3COO]- 347.05525 172.2
[M+Na-2H]- 309.01607 163.4
[M]+ 288.04085 162.2
[M]- 288.04195 162.2
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.