CID 7022411

(s)-2-cbz-aminobutane-1,4-diol

Structural Information

Molecular Formula
C12H17NO4
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCO)CO
InChI
InChI=1S/C12H17NO4/c14-7-6-11(8-15)13-12(16)17-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2,(H,13,16)/t11-/m0/s1
InChIKey
UZEHYMIWBJBOPW-NSHDSACASA-N
Compound name
benzyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

239.11575 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.123026 154.7
[M+Na]+ 262.104968 158.6
[M-H]- 238.108474 154.9
[M+NH4]+ 257.149573 170.2
[M+K]+ 278.078908 156.7
[M+H-H2O]+ 222.113010 147.9
[M+HCOO]- 284.113951 175.3
[M+CH3COO]- 298.129601 187.9
[M+Na-2H]- 260.090416 158.0
[M]+ 239.11520142 154.7
[M]- 239.11629858 154.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe