CID 27473

15757-54-7

Structural Information

Molecular Formula
C18H17N3O2
SMILES
CC1(N=C(C2N1C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C
InChI
InChI=1S/C18H17N3O2/c1-18(2)19-15(12-6-4-3-5-7-12)17-16(20(17)18)13-8-10-14(11-9-13)21(22)23/h3-11,16-17H,1-2H3
InChIKey
ZURRJBURTJNBNL-UHFFFAOYSA-N
Compound name
2,2-dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

307.13208 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13936 169.8
[M+Na]+ 330.12130 180.0
[M-H]- 306.12480 178.9
[M+NH4]+ 325.16590 181.2
[M+K]+ 346.09524 170.5
[M+H-H2O]+ 290.12934 165.9
[M+HCOO]- 352.13028 191.6
[M+CH3COO]- 366.14593 203.5
[M+Na-2H]- 328.10675 176.0
[M]+ 307.13153 171.9
[M]- 307.13263 171.9
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