CID 10334852

86978-24-7

Structural Information

Molecular Formula
C13H18N2O4S
SMILES
CC/C=C(/C1=CSC(=N1)NC(=O)OC(C)(C)C)\C(=O)O
InChI
InChI=1S/C13H18N2O4S/c1-5-6-8(10(16)17)9-7-20-11(14-9)15-12(18)19-13(2,3)4/h6-7H,5H2,1-4H3,(H,16,17)(H,14,15,18)/b8-6-
InChIKey
XIXNSLABECPEMI-VURMDHGXSA-N
Compound name
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

310
Patents

298.09872 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10600 171.0
[M+Na]+ 321.08794 176.4
[M-H]- 297.09144 172.0
[M+NH4]+ 316.13254 186.2
[M+K]+ 337.06188 174.2
[M+H-H2O]+ 281.09598 164.7
[M+HCOO]- 343.09692 184.7
[M+CH3COO]- 357.11257 199.1
[M+Na-2H]- 319.07339 169.0
[M]+ 298.09817 174.4
[M]- 298.09927 174.4
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