CID 165768607

2413867-90-8

Structural Information

Molecular Formula
C14H12N2O4S
SMILES
C1=CC=C(C=C1)N2C3=CC=CC=C3N(S2(=O)=O)CC(=O)O
InChI
InChI=1S/C14H12N2O4S/c17-14(18)10-15-12-8-4-5-9-13(12)16(21(15,19)20)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
InChIKey
NZFSNHWNIAQHLM-UHFFFAOYSA-N
Compound name
2-(2,2-dioxo-3-phenyl-2lambda6,1,3-benzothiadiazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0518 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.05908 165.1
[M+Na]+ 327.04102 175.6
[M-H]- 303.04452 169.7
[M+NH4]+ 322.08562 182.0
[M+K]+ 343.01496 171.0
[M+H-H2O]+ 287.04906 158.4
[M+HCOO]- 349.05000 179.9
[M+CH3COO]- 363.06565 176.8
[M+Na-2H]- 325.02647 168.0
[M]+ 304.05125 168.7
[M]- 304.05235 168.7
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.