CID 11494891

{4-[(carboxymethoxy)carbonyl]-3,3-dioxido-1-oxonaphtho[1,2-d]isothiazol-2(1h)-yl}acetic acid

Structural Information

Molecular Formula
C16H11NO9S
SMILES
C1=CC=C2C(=C1)C=C(C3=C2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)OCC(=O)O
InChI
InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)
InChIKey
IXLBOIRSEDMRPI-UHFFFAOYSA-N
Compound name
2-[4-(carboxymethoxycarbonyl)-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

393.01544 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.02272 178.9
[M+Na]+ 416.00466 187.6
[M-H]- 392.00816 180.8
[M+NH4]+ 411.04926 193.2
[M+K]+ 431.97860 185.4
[M+H-H2O]+ 376.01270 174.5
[M+HCOO]- 438.01364 190.0
[M+CH3COO]- 452.02929 212.7
[M+Na-2H]- 413.99011 180.7
[M]+ 393.01489 187.1
[M]- 393.01599 187.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe