CID 17529505

949984-41-2

Structural Information

Molecular Formula
C15H17N3O2
SMILES
C1CCC2=NC3=C(N2CC1)N=C(C=C3C(=O)O)C4CC4
InChI
InChI=1S/C15H17N3O2/c19-15(20)10-8-11(9-5-6-9)16-14-13(10)17-12-4-2-1-3-7-18(12)14/h8-9H,1-7H2,(H,19,20)
InChIKey
JZCMQIIFGICSBM-UHFFFAOYSA-N
Compound name
4-cyclopropyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.13208 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.13936 163.7
[M+Na]+ 294.12130 173.0
[M-H]- 270.12480 168.8
[M+NH4]+ 289.16590 173.8
[M+K]+ 310.09524 170.2
[M+H-H2O]+ 254.12934 155.5
[M+HCOO]- 316.13028 179.3
[M+CH3COO]- 330.14593 173.6
[M+Na-2H]- 292.10675 166.7
[M]+ 271.13153 162.8
[M]- 271.13263 162.8
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.