CID 2794603

679806-67-8

Structural Information

Molecular Formula

C₁₀H₁₀ClN₃O

SMILES

CC(C)N1C2=C(C=C(C=C2)C(=O)Cl)N=N1

InChI

InChI=1S/C10H10ClN3O/c1-6(2)14-9-4-3-7(10(11)15)5-8(9)12-13-14/h3-6H,1-2H3

InChIKey

ZNJHENRZPYCHJO-UHFFFAOYSA-N

Compound name

1-propan-2-ylbenzotriazole-5-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 197
Patents: 223.05124 Da
Monoisotopic Mass: 2.5
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]+	224.058516	145.2
[M+Na]+	246.040458	156.8
[M-H]-	222.043964	146.4
[M+NH4]+	241.085063	163.4
[M+K]+	262.014398	152.5
[M+H-H2O]+	206.048500	137.8
[M+HCOO]-	268.049441	161.2
[M+CH3COO]-	282.065091	188.6
[M+Na-2H]-	244.025906	150.0
[M]+	223.05069142	150.1
[M]-	223.05178858	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe