CID 3050525

Brn 0665526

Structural Information

Molecular Formula
C13H14ClN3O
SMILES
CCOC1=NCCN2C(=NC3=CC(=CC1=C32)Cl)C
InChI
InChI=1S/C13H14ClN3O/c1-3-18-13-10-6-9(14)7-11-12(10)17(5-4-15-13)8(2)16-11/h6-7H,3-5H2,1-2H3
InChIKey
OKCWEJJGTOKKHQ-UHFFFAOYSA-N
Compound name
6-chloro-9-ethoxy-2-methyl-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

263.08255 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08983 156.9
[M+Na]+ 286.07177 169.6
[M-H]- 262.07527 160.0
[M+NH4]+ 281.11637 174.8
[M+K]+ 302.04571 167.7
[M+H-H2O]+ 246.07981 148.8
[M+HCOO]- 308.08075 172.2
[M+CH3COO]- 322.09640 169.5
[M+Na-2H]- 284.05722 162.9
[M]+ 263.08200 161.4
[M]- 263.08310 161.4
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.