CID 10020353

Skf-83822

Structural Information

Molecular Formula
C20H22ClNO2
SMILES
CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)CC=C
InChI
InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3
InChIKey
HLNOXCRCYMOMLA-UHFFFAOYSA-N
Compound name
9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

50
Patents

343.1339 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14118 180.1
[M+Na]+ 366.12312 188.4
[M-H]- 342.12662 184.8
[M+NH4]+ 361.16772 192.9
[M+K]+ 382.09706 185.7
[M+H-H2O]+ 326.13116 173.4
[M+HCOO]- 388.13210 191.1
[M+CH3COO]- 402.14775 189.6
[M+Na-2H]- 364.10857 180.4
[M]+ 343.13335 177.7
[M]- 343.13445 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe