CID 727028

4-(2,3-dihydro-1h-perimidin-2-yl)benzene-1,3-diol

Structural Information

Molecular Formula
C17H14N2O2
SMILES
C1=CC2=C3C(=C1)NC(NC3=CC=C2)C4=C(C=C(C=C4)O)O
InChI
InChI=1S/C17H14N2O2/c20-11-7-8-12(15(21)9-11)17-18-13-5-1-3-10-4-2-6-14(19-17)16(10)13/h1-9,17-21H
InChIKey
CDBGSWUVVRUXQM-UHFFFAOYSA-N
Compound name
4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

278.10553 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11281 164.1
[M+Na]+ 301.09475 171.8
[M-H]- 277.09825 164.1
[M+NH4]+ 296.13935 176.9
[M+K]+ 317.06869 163.9
[M+H-H2O]+ 261.10279 155.6
[M+HCOO]- 323.10373 175.7
[M+CH3COO]- 337.11938 173.0
[M+Na-2H]- 299.08020 170.7
[M]+ 278.10498 159.0
[M]- 278.10608 159.0
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