CID 55905

4-((aminoiminomethyl)amino)benzoic acid 8-quinolinyl ester hydrochloride

Structural Information

Molecular Formula
C17H14N4O2
SMILES
C1=CC2=C(C(=C1)OC(=O)C3=CC=C(C=C3)N=C(N)N)N=CC=C2
InChI
InChI=1S/C17H14N4O2/c18-17(19)21-13-8-6-12(7-9-13)16(22)23-14-5-1-3-11-4-2-10-20-15(11)14/h1-10H,(H4,18,19,21)
InChIKey
NMSDAYXPBQAAGR-UHFFFAOYSA-N
Compound name
quinolin-8-yl 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.11166 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.118936 168.8
[M+Na]+ 329.100878 175.1
[M-H]- 305.104384 175.5
[M+NH4]+ 324.145483 182.0
[M+K]+ 345.074818 171.0
[M+H-H2O]+ 289.108920 159.1
[M+HCOO]- 351.109861 192.7
[M+CH3COO]- 365.125511 213.2
[M+Na-2H]- 327.086326 174.9
[M]+ 306.11111142 166.9
[M]- 306.11220858 166.9
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

No patent data available for this compound.