CID 7130653

4-[(1,3-benzothiazol-2-yl)amino]butanoic acid

Structural Information

Molecular Formula
C11H12N2O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)NCCCC(=O)O
InChI
InChI=1S/C11H12N2O2S/c14-10(15)6-3-7-12-11-13-8-4-1-2-5-9(8)16-11/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)
InChIKey
WSZSGKXXFYVFAU-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-ylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

236.06195 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.069226 149.0
[M+Na]+ 259.051168 157.8
[M-H]- 235.054674 151.4
[M+NH4]+ 254.095773 168.0
[M+K]+ 275.025108 153.7
[M+H-H2O]+ 219.059210 142.8
[M+HCOO]- 281.060151 167.7
[M+CH3COO]- 295.075801 188.3
[M+Na-2H]- 257.036616 153.2
[M]+ 236.06140142 152.9
[M]- 236.06249858 152.9
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