CID 126041

Ectoine

Structural Information

Molecular Formula
C6H10N2O2
SMILES
CC1=NCC[C@H](N1)C(=O)O
InChI
InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChIKey
WQXNXVUDBPYKBA-YFKPBYRVSA-N
Compound name
(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

462
References

8675
Patents

142.07423 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.08151 129.7
[M+Na]+ 165.06345 136.4
[M-H]- 141.06695 127.7
[M+NH4]+ 160.10805 147.0
[M+K]+ 181.03739 134.5
[M+H-H2O]+ 125.07149 123.3
[M+HCOO]- 187.07243 146.3
[M+CH3COO]- 201.08808 168.3
[M+Na-2H]- 163.04890 134.5
[M]+ 142.07368 124.8
[M]- 142.07478 124.8
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