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 185.5
[M+Na]+ 383.11330 190.2
[M-H]- 359.11680 194.3
[M+NH4]+ 378.15790 198.7
[M+K]+ 399.08724 187.7
[M+H-H2O]+ 343.12134 182.8
[M+HCOO]- 405.12228 202.7
[M+CH3COO]- 419.13793 215.1
[M+Na-2H]- 381.09875 188.8
[M]+ 360.12353 183.8
[M]- 360.12463 183.8
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.