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]+ 313.100536 171.1
[M+Na]+ 335.082478 180.4
[M-H]- 311.085984 178.5
[M+NH4]+ 330.127083 187.8
[M+K]+ 351.056418 175.9
[M+H-H2O]+ 295.090520 163.7
[M+HCOO]- 357.091461 189.7
[M+CH3COO]- 371.107111 183.2
[M+Na-2H]- 333.067926 172.7
[M]+ 312.09271142 176.7
[M]- 312.09380858 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