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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	264.089826	156.9
[M+Na]+	286.071768	169.6
[M-H]-	262.075274	160.0
[M+NH4]+	281.116373	174.8
[M+K]+	302.045708	167.7
[M+H-H2O]+	246.079810	148.8
[M+HCOO]-	308.080751	172.2
[M+CH3COO]-	322.096401	169.5
[M+Na-2H]-	284.057216	162.9
[M]+	263.08200142	161.4
[M]-	263.08309858	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.