CID 459116

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

Structural Information

Molecular Formula
C9H8N2O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)NCC(=O)O
InChI
InChI=1S/C9H8N2O2S/c12-8(13)5-10-9-11-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
NQWYPNHFJRHOKO-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

208.03065 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.037926 140.0
[M+Na]+ 231.019868 149.8
[M-H]- 207.023374 142.9
[M+NH4]+ 226.064473 160.3
[M+K]+ 246.993808 146.1
[M+H-H2O]+ 191.027910 134.2
[M+HCOO]- 253.028851 159.5
[M+CH3COO]- 267.044501 182.4
[M+Na-2H]- 229.005316 145.2
[M]+ 208.03010142 143.3
[M]- 208.03119858 143.3
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