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]+ 361.131356 185.5
[M+Na]+ 383.113298 190.2
[M-H]- 359.116804 194.3
[M+NH4]+ 378.157903 198.7
[M+K]+ 399.087238 187.7
[M+H-H2O]+ 343.121340 182.8
[M+HCOO]- 405.122281 202.7
[M+CH3COO]- 419.137931 215.1
[M+Na-2H]- 381.098746 188.8
[M]+ 360.12353142 183.8
[M]- 360.12462858 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.