CID 592984

4-chloro-2,1,3-benzoxadiazole

Structural Information

Molecular Formula
C6H3ClN2O
SMILES
C1=CC2=NON=C2C(=C1)Cl
InChI
InChI=1S/C6H3ClN2O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H
InChIKey
YLEBWUGKYMZPQQ-UHFFFAOYSA-N
Compound name
4-chloro-2,1,3-benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

153.9934 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.00068 123.0
[M+Na]+ 176.98262 136.0
[M-H]- 152.98612 126.2
[M+NH4]+ 172.02722 144.1
[M+K]+ 192.95656 133.5
[M+H-H2O]+ 136.99066 117.0
[M+HCOO]- 198.99160 142.6
[M+CH3COO]- 213.00725 138.6
[M+Na-2H]- 174.96807 133.8
[M]+ 153.99285 128.1
[M]- 153.99395 128.1
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