CID 3589012

1-{[(benzyloxy)carbonyl]amino}cyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C12H13NO4
SMILES
C1CC1(C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C12H13NO4/c14-10(15)12(6-7-12)13-11(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)(H,14,15)
InChIKey
KHINKCGJKZSHAJ-UHFFFAOYSA-N
Compound name
1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

262
Patents

235.08446 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.091736 149.6
[M+Na]+ 258.073678 157.1
[M-H]- 234.077184 155.8
[M+NH4]+ 253.118283 163.1
[M+K]+ 274.047618 155.0
[M+H-H2O]+ 218.081720 143.9
[M+HCOO]- 280.082661 172.2
[M+CH3COO]- 294.098311 190.7
[M+Na-2H]- 256.059126 155.4
[M]+ 235.08391142 152.7
[M]- 235.08500858 152.7
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

patents stripe