CID 5466063

Nsc673341

Structural Information

Molecular Formula
C15H17NO5S
SMILES
CSCCC(C(=O)O)NCC1=C(C=CC2=C1OC(=O)C=C2)O
InChI
InChI=1S/C15H17NO5S/c1-22-7-6-11(15(19)20)16-8-10-12(17)4-2-9-3-5-13(18)21-14(9)10/h2-5,11,16-17H,6-8H2,1H3,(H,19,20)
InChIKey
DECOECSJYTXEJZ-UHFFFAOYSA-N
Compound name
2-[(7-hydroxy-2-oxochromen-8-yl)methylamino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.08273 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09001 170.6
[M+Na]+ 346.07195 177.0
[M-H]- 322.07545 173.0
[M+NH4]+ 341.11655 183.3
[M+K]+ 362.04589 174.0
[M+H-H2O]+ 306.07999 163.8
[M+HCOO]- 368.08093 184.2
[M+CH3COO]- 382.09658 205.2
[M+Na-2H]- 344.05740 172.9
[M]+ 323.08218 175.5
[M]- 323.08328 175.5
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

No patent data available for this compound.