CID 18072090

902613-91-6

Structural Information

Molecular Formula
C14H14N4O2
SMILES
CC1=C(C(=NC2=C3C=CC=NC3=NN12)C)CCC(=O)O
InChI
InChI=1S/C14H14N4O2/c1-8-10(5-6-12(19)20)9(2)18-14(16-8)11-4-3-7-15-13(11)17-18/h3-4,7H,5-6H2,1-2H3,(H,19,20)
InChIKey
BPDVFUUQKLZILZ-UHFFFAOYSA-N
Compound name
3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.11166 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.118936 163.1
[M+Na]+ 293.100878 175.1
[M-H]- 269.104384 163.2
[M+NH4]+ 288.145483 177.9
[M+K]+ 309.074818 169.8
[M+H-H2O]+ 253.108920 154.5
[M+HCOO]- 315.109861 180.4
[M+CH3COO]- 329.125511 174.6
[M+Na-2H]- 291.086326 168.3
[M]+ 270.11111142 167.8
[M]- 270.11220858 167.8
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.