CID 23146122

140164-85-8

Structural Information

Molecular Formula
C9H7ClN4O4
SMILES
CN(CC(=O)Cl)C1=CC=C(C2=NON=C12)[N+](=O)[O-]
InChI
InChI=1S/C9H7ClN4O4/c1-13(4-7(10)15)5-2-3-6(14(16)17)9-8(5)11-18-12-9/h2-3H,4H2,1H3
InChIKey
BLKGIXBLRWZLKS-UHFFFAOYSA-N
Compound name
2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

31
Patents

270.0156 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.02288 153.0
[M+Na]+ 293.00482 162.0
[M-H]- 269.00832 157.6
[M+NH4]+ 288.04942 168.2
[M+K]+ 308.97876 157.0
[M+H-H2O]+ 253.01286 150.3
[M+HCOO]- 315.01380 173.4
[M+CH3COO]- 329.02945 193.6
[M+Na-2H]- 290.99027 161.9
[M]+ 270.01505 158.5
[M]- 270.01615 158.5
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