CID 16227835

929972-63-4

Structural Information

Molecular Formula
C12H12N4O3
SMILES
CC1=NN=NN1/C(=C/C2=CC(=CC=C2)OC)/C(=O)O
InChI
InChI=1S/C12H12N4O3/c1-8-13-14-15-16(8)11(12(17)18)7-9-4-3-5-10(6-9)19-2/h3-7H,1-2H3,(H,17,18)/b11-7+
InChIKey
HAAJRTJVJZERNE-YRNVUSSQSA-N
Compound name
(E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.09094 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.098216 157.5
[M+Na]+ 283.080158 166.1
[M-H]- 259.083664 158.3
[M+NH4]+ 278.124763 169.7
[M+K]+ 299.054098 162.8
[M+H-H2O]+ 243.088200 148.1
[M+HCOO]- 305.089141 175.5
[M+CH3COO]- 319.104791 192.4
[M+Na-2H]- 281.065606 159.8
[M]+ 260.09039142 159.1
[M]- 260.09148858 159.1
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.