CID 3055548

5h-benzocyclohepten-7-amine, 6,7,8,9-tetrahydro-2-chloro-n,n-dimethyl-9-(4-nitrophenoxy)-, monohydrochloride, trans-

Structural Information

Molecular Formula
C19H21ClN2O3
SMILES
CN(C)[C@H]1CCC2=C(C=C(C=C2)Cl)[C@@H](C1)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H21ClN2O3/c1-21(2)16-6-4-13-3-5-14(20)11-18(13)19(12-16)25-17-9-7-15(8-10-17)22(23)24/h3,5,7-11,16,19H,4,6,12H2,1-2H3/t16-,19+/m0/s1
InChIKey
DQKKMJWOEVCZNM-QFBILLFUSA-N
Compound name
(5R,7S)-3-chloro-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

1
Patents

360.12408 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13136 185.1
[M+Na]+ 383.11330 197.8
[M+NH4]+ 378.15790 193.1
[M+K]+ 399.08724 193.0
[M-H]- 359.11680 191.6
[M+Na-2H]- 381.09875 191.6
[M]+ 360.12353 189.1
[M]- 360.12463 189.1
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.