CID 11129166

65632-62-4

Structural Information

Molecular Formula
C13H16N2O4
SMILES
C1C[C@H](NN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H16N2O4/c16-12(17)11-7-4-8-15(14-11)13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,16,17)/t11-/m0/s1
InChIKey
ZYBMAAOZXXKYTG-NSHDSACASA-N
Compound name
(3S)-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

264.111 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.118276 159.9
[M+Na]+ 287.100218 163.7
[M-H]- 263.103724 160.1
[M+NH4]+ 282.144823 171.4
[M+K]+ 303.074158 160.7
[M+H-H2O]+ 247.108260 151.2
[M+HCOO]- 309.109201 173.8
[M+CH3COO]- 323.124851 188.8
[M+Na-2H]- 285.085666 161.7
[M]+ 264.11045142 154.9
[M]- 264.11154858 154.9
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

patents stripe