CID 668469

2-(4-nitrophenyl)-2,3-dihydro-1h-perimidine

Structural Information

Molecular Formula
C17H13N3O2
SMILES
C1=CC2=C3C(=C1)NC(NC3=CC=C2)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H13N3O2/c21-20(22)13-9-7-12(8-10-13)17-18-14-5-1-3-11-4-2-6-15(19-17)16(11)14/h1-10,17-19H
InChIKey
DWSFKBFSGXDUSH-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-2,3-dihydro-1H-perimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

291.10077 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.108046 162.6
[M+Na]+ 314.089988 168.0
[M-H]- 290.093494 164.6
[M+NH4]+ 309.134593 174.6
[M+K]+ 330.063928 157.0
[M+H-H2O]+ 274.098030 157.4
[M+HCOO]- 336.098971 177.7
[M+CH3COO]- 350.114621 193.9
[M+Na-2H]- 312.075436 172.4
[M]+ 291.10022142 156.4
[M]- 291.10131858 156.4
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.