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
2
Annotation Hits

31
References

76835
Patents

315.11383 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12111 174.8
[M+Na]+ 338.10305 191.6
[M+NH4]+ 333.14765 182.6
[M+K]+ 354.07699 185.6
[M-H]- 314.10655 177.5
[M+Na-2H]- 336.08850 182.4
[M]+ 315.11328 178.5
[M]- 315.11438 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe