CID 452828

131514-96-0

Structural Information

Molecular Formula
C15H17N5O
SMILES
CC1CN2C3=C(CN1CC4=NC=CN4)C=CC=C3NC2=O
InChI
InChI=1S/C15H17N5O/c1-10-7-20-14-11(3-2-4-12(14)18-15(20)21)8-19(10)9-13-16-5-6-17-13/h2-6,10H,7-9H2,1H3,(H,16,17)(H,18,21)
InChIKey
QTJXBADMBCWUHP-UHFFFAOYSA-N
Compound name
10-(1H-imidazol-2-ylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.1433 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.15058 168.1
[M+Na]+ 306.13252 178.4
[M-H]- 282.13602 170.1
[M+NH4]+ 301.17712 181.5
[M+K]+ 322.10646 174.4
[M+H-H2O]+ 266.14056 157.6
[M+HCOO]- 328.14150 182.6
[M+CH3COO]- 342.15715 177.9
[M+Na-2H]- 304.11797 170.2
[M]+ 283.14275 165.8
[M]- 283.14385 165.8
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

No patent data available for this compound.