CID 727031

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

291.10077 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10805 162.6
[M+Na]+ 314.08999 168.0
[M-H]- 290.09349 164.6
[M+NH4]+ 309.13459 174.6
[M+K]+ 330.06393 157.0
[M+H-H2O]+ 274.09803 157.4
[M+HCOO]- 336.09897 177.7
[M+CH3COO]- 350.11462 193.9
[M+Na-2H]- 312.07544 172.4
[M]+ 291.10022 156.4
[M]- 291.10132 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

literature stripe

Patent stripe

patents stripe