CID 14889929

(2r,2's)-isobuteine

Structural Information

Molecular Formula
C7H13NO4S
SMILES
CC(CSCC(C(=O)O)N)C(=O)O
InChI
InChI=1S/C7H13NO4S/c1-4(6(9)10)2-13-3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)
InChIKey
QSPWUNSFUXUUDG-UHFFFAOYSA-N
Compound name
3-(2-amino-2-carboxyethyl)sulfanyl-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

31
Patents

207.05653 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.06381 145.8
[M+Na]+ 230.04575 149.8
[M-H]- 206.04925 142.4
[M+NH4]+ 225.09035 162.5
[M+K]+ 246.01969 148.4
[M+H-H2O]+ 190.05379 140.2
[M+HCOO]- 252.05473 158.1
[M+CH3COO]- 266.07038 183.1
[M+Na-2H]- 228.03120 142.7
[M]+ 207.05598 145.5
[M]- 207.05708 145.5
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