CID 15956689

Aldehyde 2

Structural Information

Molecular Formula
C11H14N4O5S
SMILES
CC(C)(C(=O)O)O/N=C(\C1=CSC(=N1)N)/C(=O)NCC=O
InChI
InChI=1S/C11H14N4O5S/c1-11(2,9(18)19)20-15-7(8(17)13-3-4-16)6-5-21-10(12)14-6/h4-5H,3H2,1-2H3,(H2,12,14)(H,13,17)(H,18,19)/b15-7+
InChIKey
XARVANDLQOZMMJ-VIZOYTHASA-N
Compound name
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-(2-oxoethylamino)ethylidene]amino]oxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

314.06848 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07576 169.6
[M+Na]+ 337.05770 173.9
[M-H]- 313.06120 171.3
[M+NH4]+ 332.10230 183.1
[M+K]+ 353.03164 172.7
[M+H-H2O]+ 297.06574 161.9
[M+HCOO]- 359.06668 187.0
[M+CH3COO]- 373.08233 208.3
[M+Na-2H]- 335.04315 169.8
[M]+ 314.06793 172.1
[M]- 314.06903 172.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.