CID 165788111

Tert-butyl 4-chloro-1,3,11-triazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8-tetraene-11-carboxylate

Structural Information

Molecular Formula
C15H18ClN3O2
SMILES
CC(C)(C)OC(=O)N1CCN2C(=CC3=C2N=C(C=C3)Cl)C1
InChI
InChI=1S/C15H18ClN3O2/c1-15(2,3)21-14(20)18-6-7-19-11(9-18)8-10-4-5-12(16)17-13(10)19/h4-5,8H,6-7,9H2,1-3H3
InChIKey
SUOOTQDIFKCIRK-UHFFFAOYSA-N
Compound name
tert-butyl 4-chloro-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.10876 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11604 172.8
[M+Na]+ 330.09798 183.1
[M-H]- 306.10148 174.5
[M+NH4]+ 325.14258 188.9
[M+K]+ 346.07192 178.1
[M+H-H2O]+ 290.10602 165.1
[M+HCOO]- 352.10696 183.5
[M+CH3COO]- 366.12261 202.6
[M+Na-2H]- 328.08343 177.0
[M]+ 307.10821 177.1
[M]- 307.10931 177.1
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.