CID 73557376

Benzoxazolesulfonic acid, 5-(aminosulfonyl)-2-(7-(diethylamino)-2-oxo-2h-1-benzopyran-3-yl)-

Structural Information

Molecular Formula
C20H19N3O8S2
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=C(O3)C(=CC(=C4)S(=O)(=O)N)S(=O)(=O)O
InChI
InChI=1S/C20H19N3O8S2/c1-3-23(4-2)12-6-5-11-7-14(20(24)30-16(11)8-12)19-22-15-9-13(32(21,25)26)10-17(18(15)31-19)33(27,28)29/h5-10H,3-4H2,1-2H3,(H2,21,25,26)(H,27,28,29)
InChIKey
LSPGGVCFQKDPFI-UHFFFAOYSA-N
Compound name
2-[7-(diethylamino)-2-oxochromen-3-yl]-5-sulfamoyl-1,3-benzoxazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

493.06137 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.06865 212.3
[M+Na]+ 516.05059 222.1
[M-H]- 492.05409 221.1
[M+NH4]+ 511.09519 219.0
[M+K]+ 532.02453 220.5
[M+H-H2O]+ 476.05863 206.0
[M+HCOO]- 538.05957 222.6
[M+CH3COO]- 552.07522 239.3
[M+Na-2H]- 514.03604 219.9
[M]+ 493.06082 223.8
[M]- 493.06192 223.8
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.