CID 6437822

Advastab a 70

Structural Information

Molecular Formula
C12H20N2O4S
SMILES
C/C(=C\C(=O)OCCSCCOC(=O)/C=C(/C)\N)/N
InChI
InChI=1S/C12H20N2O4S/c1-9(13)7-11(15)17-3-5-19-6-4-18-12(16)8-10(2)14/h7-8H,3-6,13-14H2,1-2H3/b9-7-,10-8+
InChIKey
GZVBGWRBVGVPLI-FKJILZIQSA-N
Compound name
2-[2-[(E)-3-aminobut-2-enoyl]oxyethylsulfanyl]ethyl (Z)-3-aminobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

16
Patents

288.11438 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12166 169.8
[M+Na]+ 311.10360 172.4
[M-H]- 287.10710 167.8
[M+NH4]+ 306.14820 184.1
[M+K]+ 327.07754 170.1
[M+H-H2O]+ 271.11164 162.6
[M+HCOO]- 333.11258 184.3
[M+CH3COO]- 347.12823 203.0
[M+Na-2H]- 309.08905 164.7
[M]+ 288.11383 171.5
[M]- 288.11493 171.5
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

patents stripe