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]+ 305.059076 165.1
[M+Na]+ 327.041018 175.6
[M-H]- 303.044524 169.7
[M+NH4]+ 322.085623 182.0
[M+K]+ 343.014958 171.0
[M+H-H2O]+ 287.049060 158.4
[M+HCOO]- 349.050001 179.9
[M+CH3COO]- 363.065651 176.8
[M+Na-2H]- 325.026466 168.0
[M]+ 304.05125142 168.7
[M]- 304.05234858 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.