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

116
Patents

181.98831 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.99559 130.0
[M+Na]+ 204.97753 142.4
[M-H]- 180.98103 133.3
[M+NH4]+ 200.02213 149.8
[M+K]+ 220.95147 140.0
[M+H-H2O]+ 164.98557 123.8
[M+HCOO]- 226.98651 148.7
[M+CH3COO]- 241.00216 145.0
[M+Na-2H]- 202.96298 139.1
[M]+ 181.98776 135.6
[M]- 181.98886 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