CID 3039374

Dl-12-(o-nitrophenoxycarbonyl)-10,11-dihydro-5,10-imino-(5h)-dibenzo(a,d)cycloheptene

Structural Information

Molecular Formula
C22H16N2O4
SMILES
C1C2C3=CC=CC=C3C(N2C(=O)OC4=CC=CC=C4[N+](=O)[O-])C5=CC=CC=C51
InChI
InChI=1S/C22H16N2O4/c25-22(28-20-12-6-5-11-18(20)24(26)27)23-19-13-14-7-1-2-8-15(14)21(23)17-10-4-3-9-16(17)19/h1-12,19,21H,13H2
InChIKey
NRAULKLMXWPURE-UHFFFAOYSA-N
Compound name
(2-nitrophenyl) 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.111 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11828 183.8
[M+Na]+ 395.10022 189.0
[M-H]- 371.10372 190.0
[M+NH4]+ 390.14482 197.9
[M+K]+ 411.07416 179.9
[M+H-H2O]+ 355.10826 178.6
[M+HCOO]- 417.10920 200.7
[M+CH3COO]- 431.12485 212.9
[M+Na-2H]- 393.08567 190.3
[M]+ 372.11045 183.1
[M]- 372.11155 183.1
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.