CID 70700978

1-chloro-6-nitroisoquinoline

Structural Information

Molecular Formula
C9H5ClN2O2
SMILES
C1=CC2=C(C=CN=C2Cl)C=C1[N+](=O)[O-]
InChI
InChI=1S/C9H5ClN2O2/c10-9-8-2-1-7(12(13)14)5-6(8)3-4-11-9/h1-5H
InChIKey
HYPKTFUVDWSWBZ-UHFFFAOYSA-N
Compound name
1-chloro-6-nitroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

208.00395 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.01123 137.9
[M+Na]+ 230.99317 147.5
[M-H]- 206.99667 141.3
[M+NH4]+ 226.03777 156.6
[M+K]+ 246.96711 139.5
[M+H-H2O]+ 191.00121 136.7
[M+HCOO]- 253.00215 157.5
[M+CH3COO]- 267.01780 178.9
[M+Na-2H]- 228.97862 148.4
[M]+ 208.00340 138.8
[M]- 208.00450 138.8
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