CID 27606

Intrazole

Structural Information

Molecular Formula

C₁₇H₁₂ClN₅O

SMILES

C1=CC=C2C(=C1)C(=CN2C(=O)C3=CC=C(C=C3)Cl)CC4=NNN=N4

InChI

InChI=1S/C17H12ClN5O/c18-13-7-5-11(6-8-13)17(24)23-10-12(9-16-19-21-22-20-16)14-3-1-2-4-15(14)23/h1-8,10H,9H2,(H,19,20,21,22)

InChIKey

ZDHHGGFQZRPUSN-UHFFFAOYSA-N

Compound name

(4-chlorophenyl)-[3-(2H-tetrazol-5-ylmethyl)indol-1-yl]methanone

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 3973
Patents: 337.07303 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	338.080306	176.0
[M+Na]+	360.062248	187.4
[M-H]-	336.065754	180.2
[M+NH4]+	355.106853	187.2
[M+K]+	376.036188	179.3
[M+H-H2O]+	320.070290	164.8
[M+HCOO]-	382.071231	189.6
[M+CH3COO]-	396.086881	186.2
[M+Na-2H]-	358.047696	178.0
[M]+	337.07248142	179.2
[M]-	337.07357858	179.2

Literature stripe

literature stripe

Patent stripe

patents stripe