CID 90522

2-nitromethylene-1,2,4,5-tetrahydro-3(3h)-benzazepine

Structural Information

Molecular Formula
C14H19N3
SMILES
C1CCN(C2=CC=CC=C2C1)CC3=NCCN3
InChI
InChI=1S/C14H19N3/c1-2-7-13-12(5-1)6-3-4-10-17(13)11-14-15-8-9-16-14/h1-2,5,7H,3-4,6,8-11H2,(H,15,16)
InChIKey
TZYNTOLBNMSWOH-UHFFFAOYSA-N
Compound name
1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

229.1579 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.16518 153.0
[M+Na]+ 252.14712 157.6
[M-H]- 228.15062 155.6
[M+NH4]+ 247.19172 167.6
[M+K]+ 268.12106 155.8
[M+H-H2O]+ 212.15516 143.2
[M+HCOO]- 274.15610 167.9
[M+CH3COO]- 288.17175 162.6
[M+Na-2H]- 250.13257 156.5
[M]+ 229.15735 144.7
[M]- 229.15845 144.7
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.