CID 511338

(2z)-1-(5-chloro-1h-indol-3-yl)-3-hydroxy-3-(1h-tetrazol-5-yl)-2-propen-1-one

Structural Information

Molecular Formula
C12H8ClN5O2
SMILES
C1=CC2=C(C=C1Cl)C(=CN2)C(=CC(=O)C3=NNN=N3)O
InChI
InChI=1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,19H,(H,15,16,17,18)
InChIKey
FIBQKRNTWLEWHF-UHFFFAOYSA-N
Compound name
3-(5-chloro-1H-indol-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

289.03665 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04393 161.2
[M+Na]+ 312.02587 171.6
[M-H]- 288.02937 159.9
[M+NH4]+ 307.07047 173.1
[M+K]+ 327.99981 164.5
[M+H-H2O]+ 272.03391 152.4
[M+HCOO]- 334.03485 172.0
[M+CH3COO]- 348.05050 171.0
[M+Na-2H]- 310.01132 163.0
[M]+ 289.03610 161.4
[M]- 289.03720 161.4
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

patents stripe