CID 376317

4-(1h-perimidin-2-yl)benzoic acid

Structural Information

Molecular Formula
C18H12N2O2
SMILES
C1=CC2=C3C(=C1)NC(=NC3=CC=C2)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C18H12N2O2/c21-18(22)13-9-7-12(8-10-13)17-19-14-5-1-3-11-4-2-6-15(20-17)16(11)14/h1-10H,(H,19,20)(H,21,22)
InChIKey
PJLAQXDJHWXDNA-UHFFFAOYSA-N
Compound name
4-(1H-perimidin-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.08987 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.09715 165.9
[M+Na]+ 311.07909 174.0
[M-H]- 287.08259 168.4
[M+NH4]+ 306.12369 179.1
[M+K]+ 327.05303 167.1
[M+H-H2O]+ 271.08713 156.5
[M+HCOO]- 333.08807 180.7
[M+CH3COO]- 347.10372 175.8
[M+Na-2H]- 309.06454 173.4
[M]+ 288.08932 164.2
[M]- 288.09042 164.2
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.