CID 5289509

(4s)-2-[(1e)-1-aminoprop-1-enyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H10N2O2S
SMILES
C/C=C(/C1=N[C@H](CS1)C(=O)O)\N
InChI
InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1
InChIKey
FDEYZMSECWCRCN-DWFCDSDJSA-N
Compound name
(4S)-2-[(Z)-1-aminoprop-1-enyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

186.0463 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05358 140.2
[M+Na]+ 209.03552 147.2
[M-H]- 185.03902 140.9
[M+NH4]+ 204.08012 159.6
[M+K]+ 225.00946 144.6
[M+H-H2O]+ 169.04356 134.3
[M+HCOO]- 231.04450 155.7
[M+CH3COO]- 245.06015 178.3
[M+Na-2H]- 207.02097 138.8
[M]+ 186.04575 138.3
[M]- 186.04685 138.3
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