CID 5482325

1-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-3-(2h-tetrazol-5-yl)-propenone

Structural Information

Molecular Formula
C19H14ClN5O2
SMILES
C1=CC=C(C=C1)CN2C=C(C3=C2C=CC(=C3)Cl)/C(=C/C(=O)C4=NNN=N4)/O
InChI
InChI=1S/C19H14ClN5O2/c20-13-6-7-16-14(8-13)15(11-25(16)10-12-4-2-1-3-5-12)17(26)9-18(27)19-21-23-24-22-19/h1-9,11,26H,10H2,(H,21,22,23,24)/b17-9-
InChIKey
XVVBJITVHAGCKF-MFOYZWKCSA-N
Compound name
(Z)-3-(1-benzyl-5-chloroindol-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

379.0836 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09088 185.7
[M+Na]+ 402.07282 195.4
[M-H]- 378.07632 188.7
[M+NH4]+ 397.11742 194.3
[M+K]+ 418.04676 186.9
[M+H-H2O]+ 362.08086 174.9
[M+HCOO]- 424.08180 196.7
[M+CH3COO]- 438.09745 194.3
[M+Na-2H]- 400.05827 185.7
[M]+ 379.08305 188.0
[M]- 379.08415 188.0
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

patents stripe