CID 66697138

2-amino-5-({[(tert-butoxy)carbonyl]amino}methyl)benzoic acid

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CC(C)(C)OC(=O)NCC1=CC(=C(C=C1)N)C(=O)O
InChI
InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-7-8-4-5-10(14)9(6-8)11(16)17/h4-6H,7,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
UOMMXQUETNKYCM-UHFFFAOYSA-N
Compound name
2-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

266.12665 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 161.0
[M+Na]+ 289.11587 166.7
[M-H]- 265.11937 163.0
[M+NH4]+ 284.16047 176.2
[M+K]+ 305.08981 165.3
[M+H-H2O]+ 249.12391 154.7
[M+HCOO]- 311.12485 181.8
[M+CH3COO]- 325.14050 199.5
[M+Na-2H]- 287.10132 163.2
[M]+ 266.12610 161.0
[M]- 266.12720 161.0
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