CID 37533

36774-73-9

Structural Information

Molecular Formula
C17H16N2O2S
SMILES
CN(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)CC(=O)O
InChI
InChI=1S/C17H16N2O2S/c1-19(2)13-6-4-12(5-7-13)17-18-14-9-11(10-16(20)21)3-8-15(14)22-17/h3-9H,10H2,1-2H3,(H,20,21)
InChIKey
BIRDTWYHBGEPKA-UHFFFAOYSA-N
Compound name
2-[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.09326 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10054 171.1
[M+Na]+ 335.08248 180.4
[M-H]- 311.08598 178.5
[M+NH4]+ 330.12708 187.8
[M+K]+ 351.05642 175.9
[M+H-H2O]+ 295.09052 163.7
[M+HCOO]- 357.09146 189.7
[M+CH3COO]- 371.10711 183.2
[M+Na-2H]- 333.06793 172.7
[M]+ 312.09271 176.7
[M]- 312.09381 176.7
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

patents stripe