CID 470618

Chembl69855

Structural Information

Molecular Formula
C15H13N3
SMILES
C1CC1N2C3=C(C=CC=N3)C=CC4=C2N=CC=C4
InChI
InChI=1S/C15H13N3/c1-3-11-5-6-12-4-2-10-17-15(12)18(13-7-8-13)14(11)16-9-1/h1-6,9-10,13H,7-8H2
InChIKey
MONPDXUIJPRGMZ-UHFFFAOYSA-N
Compound name
2-cyclopropyl-2,4,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

235.11095 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11823 158.0
[M+Na]+ 258.10017 168.2
[M-H]- 234.10367 163.9
[M+NH4]+ 253.14477 168.4
[M+K]+ 274.07411 165.7
[M+H-H2O]+ 218.10821 148.8
[M+HCOO]- 280.10915 176.3
[M+CH3COO]- 294.12480 168.8
[M+Na-2H]- 256.08562 166.5
[M]+ 235.11040 157.2
[M]- 235.11150 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe