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]+ 271.11894 163.1
[M+Na]+ 293.10088 175.1
[M-H]- 269.10438 163.2
[M+NH4]+ 288.14548 177.9
[M+K]+ 309.07482 169.8
[M+H-H2O]+ 253.10892 154.5
[M+HCOO]- 315.10986 180.4
[M+CH3COO]- 329.12551 174.6
[M+Na-2H]- 291.08633 168.3
[M]+ 270.11111 167.8
[M]- 270.11221 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.