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
3
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]+ 230.165176 153.0
[M+Na]+ 252.147118 157.6
[M-H]- 228.150624 155.6
[M+NH4]+ 247.191723 167.6
[M+K]+ 268.121058 155.8
[M+H-H2O]+ 212.155160 143.2
[M+HCOO]- 274.156101 167.9
[M+CH3COO]- 288.171751 162.6
[M+Na-2H]- 250.132566 156.5
[M]+ 229.15735142 144.7
[M]- 229.15844858 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.