CID 10269007

Schembl6693979

Structural Information

Molecular Formula
C17H14ClN3O3
SMILES
C1=CC(=CC=C1CNC(=O)C2=NNC3=C(C2=O)C=C(C=C3)CO)Cl
InChI
InChI=1S/C17H14ClN3O3/c18-12-4-1-10(2-5-12)8-19-17(24)15-16(23)13-7-11(9-22)3-6-14(13)20-21-15/h1-7,22H,8-9H2,(H,19,24)(H,20,23)
InChIKey
KFZFJTZYXHXVQH-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-4-oxo-1H-cinnoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

343.07236 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.07964 175.9
[M+Na]+ 366.06158 185.2
[M-H]- 342.06508 178.6
[M+NH4]+ 361.10618 186.8
[M+K]+ 382.03552 177.7
[M+H-H2O]+ 326.06962 167.4
[M+HCOO]- 388.07056 189.7
[M+CH3COO]- 402.08621 185.6
[M+Na-2H]- 364.04703 181.0
[M]+ 343.07181 177.5
[M]- 343.07291 177.5
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