CID 3426511

26179-83-9

Structural Information

Molecular Formula

C₁₁H₁₃N₃O

SMILES

CC(C)(C)C(=O)N1C2=CC=CC=C2N=N1

InChI

InChI=1S/C11H13N3O/c1-11(2,3)10(15)14-9-7-5-4-6-8(9)12-13-14/h4-7H,1-3H3

InChIKey

MQALRDFLWYVZQE-UHFFFAOYSA-N

Compound name

1-(benzotriazol-1-yl)-2,2-dimethylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 203.10587 Da
Monoisotopic Mass: 2.4
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]+	204.11315	146.0
[M+Na]+	226.09509	156.6
[M-H]-	202.09859	147.4
[M+NH4]+	221.13969	164.4
[M+K]+	242.06903	153.8
[M+H-H2O]+	186.10313	138.7
[M+HCOO]-	248.10407	165.9
[M+CH3COO]-	262.11972	184.8
[M+Na-2H]-	224.08054	153.4
[M]+	203.10532	149.0
[M]-	203.10642	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe