CID 46942369

2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-)

Structural Information

Molecular Formula
C7H10NO6PS
SMILES
CC1=C(SC(=N1)C(=O)O)CCOP(=O)(O)O
InChI
InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)
InChIKey
XWECMAHAKFWYNV-UHFFFAOYSA-N
Compound name
4-methyl-5-(2-phosphonooxyethyl)-1,3-thiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1
Patents

266.99664 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.00392 152.7
[M+Na]+ 289.98586 160.0
[M-H]- 265.98936 150.4
[M+NH4]+ 285.03046 168.4
[M+K]+ 305.95980 158.3
[M+H-H2O]+ 249.99390 145.1
[M+HCOO]- 311.99484 171.9
[M+CH3COO]- 326.01049 185.6
[M+Na-2H]- 287.97131 151.1
[M]+ 266.99609 157.2
[M]- 266.99719 157.2
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