CID 3050526

Brn 0838489

Structural Information

Molecular Formula
C19H18ClN3O
SMILES
CCOC1=NCCN2C(=NC3=CC(=CC1=C32)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C19H18ClN3O/c1-2-24-19-15-11-14(20)12-16-18(15)23(9-8-21-19)17(22-16)10-13-6-4-3-5-7-13/h3-7,11-12H,2,8-10H2,1H3
InChIKey
YWFGKMSYFAOWCS-UHFFFAOYSA-N
Compound name
2-benzyl-6-chloro-9-ethoxy-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13),9-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.11383 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.121106 180.7
[M+Na]+ 362.103048 192.4
[M-H]- 338.106554 186.3
[M+NH4]+ 357.147653 195.1
[M+K]+ 378.076988 188.6
[M+H-H2O]+ 322.111090 170.9
[M+HCOO]- 384.112031 195.2
[M+CH3COO]- 398.127681 191.6
[M+Na-2H]- 360.088496 185.4
[M]+ 339.11328142 184.8
[M]- 339.11437858 184.8
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.