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

15
Patents

208.03065 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.03793 140.0
[M+Na]+ 231.01987 149.8
[M-H]- 207.02337 142.9
[M+NH4]+ 226.06447 160.3
[M+K]+ 246.99381 146.1
[M+H-H2O]+ 191.02791 134.2
[M+HCOO]- 253.02885 159.5
[M+CH3COO]- 267.04450 182.4
[M+Na-2H]- 229.00532 145.2
[M]+ 208.03010 143.3
[M]- 208.03120 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