CID 3052774

Ranelic acid

Structural Information

Molecular Formula
C12H10N2O8S
SMILES
C(C1=C(SC(=C1C#N)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKey
DJSXNILVACEBLP-UHFFFAOYSA-N
Compound name
5-[bis(carboxymethyl)amino]-3-(carboxymethyl)-4-cyanothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

775
References

5875
Patents

342.01578 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.023056 180.6
[M+Na]+ 365.004998 186.6
[M-H]- 341.008504 180.6
[M+NH4]+ 360.049603 191.5
[M+K]+ 380.978938 186.3
[M+H-H2O]+ 325.013040 168.2
[M+HCOO]- 387.013981 190.1
[M+CH3COO]- 401.029631 215.3
[M+Na-2H]- 362.990446 175.1
[M]+ 342.01523142 178.9
[M]- 342.01632858 178.9
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