CID 135741280

886363-46-8

Structural Information

Molecular Formula
C13H16N2O4
SMILES
CC(C)(C)OC(=O)NC(=N)C1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-10(14)8-5-4-6-9(7-8)11(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKey
DEXHOIOEASCVLS-UHFFFAOYSA-N
Compound name
3-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.111 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.118276 159.5
[M+Na]+ 287.100218 164.4
[M-H]- 263.103724 161.8
[M+NH4]+ 282.144823 174.7
[M+K]+ 303.074158 163.3
[M+H-H2O]+ 247.108260 153.2
[M+HCOO]- 309.109201 180.2
[M+CH3COO]- 323.124851 198.2
[M+Na-2H]- 285.085666 162.3
[M]+ 264.11045142 158.7
[M]- 264.11154858 158.7
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

No patent data available for this compound.