CID 251586

14415-46-4

Structural Information

Molecular Formula
C22H24N2O8S2
SMILES
CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=CC=C(C=C1)C=NC2=CC3=C(C=C2)OC(=O)C=C3
InChI
InChI=1S/C22H24N2O8S2/c1-33(26,27)30-13-11-24(12-14-31-34(2,28)29)20-7-3-17(4-8-20)16-23-19-6-9-21-18(15-19)5-10-22(25)32-21/h3-10,15-16H,11-14H2,1-2H3
InChIKey
IQUYRTCVGLAKOT-UHFFFAOYSA-N
Compound name
2-[N-(2-methylsulfonyloxyethyl)-4-[(2-oxochromen-6-yl)iminomethyl]anilino]ethyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.0974 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.10468 216.8
[M+Na]+ 531.08662 222.2
[M-H]- 507.09012 226.0
[M+NH4]+ 526.13122 223.2
[M+K]+ 547.06056 220.0
[M+H-H2O]+ 491.09466 207.0
[M+HCOO]- 553.09560 230.1
[M+CH3COO]- 567.11125 243.2
[M+Na-2H]- 529.07207 224.5
[M]+ 508.09685 228.7
[M]- 508.09795 228.7
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.