CID 71247950

1380500-92-4

Structural Information

Molecular Formula
C10H8N4O2
SMILES
C1=CC(=CC=C1CC(=O)O)C2=NN=CN=N2
InChI
InChI=1S/C10H8N4O2/c15-9(16)5-7-1-3-8(4-2-7)10-13-11-6-12-14-10/h1-4,6H,5H2,(H,15,16)
InChIKey
SLJKKTFIAUAYGR-UHFFFAOYSA-N
Compound name
2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

216.06473 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.072006 146.3
[M+Na]+ 239.053948 155.1
[M-H]- 215.057454 146.6
[M+NH4]+ 234.098553 158.2
[M+K]+ 255.027888 151.1
[M+H-H2O]+ 199.061990 136.5
[M+HCOO]- 261.062931 164.6
[M+CH3COO]- 275.078581 184.0
[M+Na-2H]- 237.039396 154.4
[M]+ 216.06418142 145.9
[M]- 216.06527858 145.9
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