CID 5774645

3-(1-(tert-butoxycarbonyl)-1h-imidazol-4-yl)acrylic acid

Structural Information

Molecular Formula
C11H14N2O4
SMILES
CC(C)(C)OC(=O)N1C=C(N=C1)/C=C/C(=O)O
InChI
InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-6-8(12-7-13)4-5-9(14)15/h4-7H,1-3H3,(H,14,15)/b5-4+
InChIKey
BGNMSJBSPKDGNR-SNAWJCMRSA-N
Compound name
(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.09535 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.102626 153.5
[M+Na]+ 261.084568 161.2
[M-H]- 237.088074 153.5
[M+NH4]+ 256.129173 169.8
[M+K]+ 277.058508 159.8
[M+H-H2O]+ 221.092610 147.2
[M+HCOO]- 283.093551 172.0
[M+CH3COO]- 297.109201 186.2
[M+Na-2H]- 259.070016 155.8
[M]+ 238.09480142 155.9
[M]- 238.09589858 155.9
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.