CID 2735453

2,1,3-benzoxadiazole-5-carbonyl chloride

Structural Information

Molecular Formula
C7H3ClN2O2
SMILES
C1=CC2=NON=C2C=C1C(=O)Cl
InChI
InChI=1S/C7H3ClN2O2/c8-7(11)4-1-2-5-6(3-4)10-12-9-5/h1-3H
InChIKey
ODCMBRSQNVPDOK-UHFFFAOYSA-N
Compound name
2,1,3-benzoxadiazole-5-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

181.98831 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.995586 130.0
[M+Na]+ 204.977528 142.4
[M-H]- 180.981034 133.3
[M+NH4]+ 200.022133 149.8
[M+K]+ 220.951468 140.0
[M+H-H2O]+ 164.985570 123.8
[M+HCOO]- 226.986511 148.7
[M+CH3COO]- 241.002161 145.0
[M+Na-2H]- 202.962976 139.1
[M]+ 181.98776142 135.6
[M]- 181.98885858 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe