CID 979070

478945-28-7

Structural Information

Molecular Formula
C21H22ClN2O
SMILES
COC1=CC=C(C=C1)N2C3=[N+](CCCCC3)C=C2C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H22ClN2O/c1-25-19-12-10-18(11-13-19)24-20(16-6-8-17(22)9-7-16)15-23-14-4-2-3-5-21(23)24/h6-13,15H,2-5,14H2,1H3/q+1
InChIKey
CJTUEBYSLRDGIV-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-1-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

353.14206 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14934 190.0
[M+Na]+ 376.13128 197.6
[M-H]- 352.13478 198.5
[M+NH4]+ 371.17588 202.6
[M+K]+ 392.10522 189.2
[M+H-H2O]+ 336.13932 182.4
[M+HCOO]- 398.14026 203.1
[M+CH3COO]- 412.15591 199.2
[M+Na-2H]- 374.11673 192.5
[M]+ 353.14151 187.2
[M]- 353.14261 187.2
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.