CID 51624

5h-benzocyclohepten-7-amine, 6,7,8,9-tetrahydro-n,n-dimethyl-5-(4-nitrophenoxy)-, monohydrochloride, trans-

Structural Information

Molecular Formula
C19H22N2O3
SMILES
CN(C)C1CCC2=CC=CC=C2C(C1)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H22N2O3/c1-20(2)16-8-7-14-5-3-4-6-18(14)19(13-16)24-17-11-9-15(10-12-17)21(22)23/h3-6,9-12,16,19H,7-8,13H2,1-2H3
InChIKey
ASNYPHGOFQAGQM-UHFFFAOYSA-N
Compound name
N,N-dimethyl-5-(4-nitrophenoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

326.16306 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.170336 177.6
[M+Na]+ 349.152278 180.3
[M-H]- 325.155784 186.7
[M+NH4]+ 344.196883 190.9
[M+K]+ 365.126218 178.9
[M+H-H2O]+ 309.160320 174.6
[M+HCOO]- 371.161261 199.0
[M+CH3COO]- 385.176911 210.6
[M+Na-2H]- 347.137726 182.1
[M]+ 326.16251142 173.3
[M]- 326.16360858 173.3
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

patents stripe