CID 135429805

7-chloro-3,4-dihydro-1,2,3-benzotriazin-4-one

Structural Information

Molecular Formula

C₇H₄ClN₃O

SMILES

C1=CC2=C(C=C1Cl)N=NNC2=O

InChI

InChI=1S/C7H4ClN3O/c8-4-1-2-5-6(3-4)9-11-10-7(5)12/h1-3H,(H,9,10,12)

InChIKey

HGUMEYYQEBMJOW-UHFFFAOYSA-N

Compound name

7-chloro-3H-1,2,3-benzotriazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 41
Patents: 181.00429 Da
Monoisotopic Mass: 2.0
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]+	182.011566	131.4
[M+Na]+	203.993508	143.7
[M-H]-	179.997014	131.1
[M+NH4]+	199.038113	148.9
[M+K]+	219.967448	138.2
[M+H-H2O]+	164.001550	124.4
[M+HCOO]-	226.002491	146.7
[M+CH3COO]-	240.018141	144.7
[M+Na-2H]-	201.978956	141.6
[M]+	181.00374142	132.4
[M]-	181.00483858	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe