CID 9885167

Uk-356202

Structural Information

Molecular Formula
C17H13ClN4O2
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl
InChI
InChI=1S/C17H13ClN4O2/c18-14-8-21-15(22-17(19)20)13-7-10(4-5-12(13)14)9-2-1-3-11(6-9)16(23)24/h1-8H,(H,23,24)(H4,19,20,21,22)
InChIKey
UXNWIRHZMHGOCE-UHFFFAOYSA-N
Compound name
3-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

181
Patents

340.0727 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.07998 177.1
[M+Na]+ 363.06192 185.5
[M-H]- 339.06542 183.0
[M+NH4]+ 358.10652 189.7
[M+K]+ 379.03586 179.3
[M+H-H2O]+ 323.06996 169.0
[M+HCOO]- 385.07090 195.0
[M+CH3COO]- 399.08655 217.8
[M+Na-2H]- 361.04737 180.7
[M]+ 340.07215 176.9
[M]- 340.07325 176.9
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