CID 62531

Bumetrizole

Structural Information

Molecular Formula

C₁₇H₁₈ClN₃O

SMILES

CC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C

InChI

InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3

InChIKey

OCWYEMOEOGEQAN-UHFFFAOYSA-N

Compound name

2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 31
References: 95106
Patents: 315.11383 Da
Monoisotopic Mass: 5.6
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]+	316.12111	176.4
[M+Na]+	338.10305	189.2
[M-H]-	314.10655	180.2
[M+NH4]+	333.14765	191.0
[M+K]+	354.07699	182.0
[M+H-H2O]+	298.11109	168.3
[M+HCOO]-	360.11203	189.9
[M+CH3COO]-	374.12768	187.9
[M+Na-2H]-	336.08850	180.0
[M]+	315.11328	181.9
[M]-	315.11438	181.9

Literature stripe

literature stripe

Patent stripe

patents stripe