CID 135473773

71054-78-9

Structural Information

Molecular Formula
C11H12N2O4S
SMILES
C1=CC=C2C(=C1)C(=NCCCC(=O)O)NS2(=O)=O
InChI
InChI=1S/C11H12N2O4S/c14-10(15)6-3-7-12-11-8-4-1-2-5-9(8)18(16,17)13-11/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)
InChIKey
OKRQABOQRFCMRS-UHFFFAOYSA-N
Compound name
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

268.0518 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05908 155.0
[M+Na]+ 291.04102 163.9
[M-H]- 267.04452 157.1
[M+NH4]+ 286.08562 174.5
[M+K]+ 307.01496 159.8
[M+H-H2O]+ 251.04906 149.9
[M+HCOO]- 313.05000 171.7
[M+CH3COO]- 327.06565 191.1
[M+Na-2H]- 289.02647 158.7
[M]+ 268.05125 157.6
[M]- 268.05235 157.6
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

patents stripe