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]+ 327.17034 177.6
[M+Na]+ 349.15228 180.3
[M-H]- 325.15578 186.7
[M+NH4]+ 344.19688 190.9
[M+K]+ 365.12622 178.9
[M+H-H2O]+ 309.16032 174.6
[M+HCOO]- 371.16126 199.0
[M+CH3COO]- 385.17691 210.6
[M+Na-2H]- 347.13773 182.1
[M]+ 326.16251 173.3
[M]- 326.16361 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