CID 5169129

1008673-55-9

Structural Information

Molecular Formula
C15H21N3O7S2
SMILES
CSCCC(C(=O)O)NC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)[N+](=O)[O-]
InChI
InChI=1S/C15H21N3O7S2/c1-26-9-4-13(15(19)20)16-12-3-2-11(10-14(12)18(21)22)27(23,24)17-5-7-25-8-6-17/h2-3,10,13,16H,4-9H2,1H3,(H,19,20)
InChIKey
SRQVPUSHNDVRPW-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.0821 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.08938 187.1
[M+Na]+ 442.07132 187.1
[M-H]- 418.07482 189.4
[M+NH4]+ 437.11592 191.9
[M+K]+ 458.04526 179.7
[M+H-H2O]+ 402.07936 183.0
[M+HCOO]- 464.08030 192.5
[M+CH3COO]- 478.09595 213.0
[M+Na-2H]- 440.05677 191.1
[M]+ 419.08155 184.8
[M]- 419.08265 184.8
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.