CID 2147990

123530-67-6

Structural Information

Molecular Formula
C10H7NO2S
SMILES
C1=CC=C2C(=C1)N=C(S2)/C=C/C(=O)O
InChI
InChI=1S/C10H7NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-6H,(H,12,13)/b6-5+
InChIKey
LLWKVCNWFMPGGM-AATRIKPKSA-N
Compound name
(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

205.01974 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.02702 141.1
[M+Na]+ 228.00896 151.8
[M-H]- 204.01246 144.1
[M+NH4]+ 223.05356 161.9
[M+K]+ 243.98290 147.5
[M+H-H2O]+ 188.01700 135.7
[M+HCOO]- 250.01794 159.5
[M+CH3COO]- 264.03359 178.9
[M+Na-2H]- 225.99441 145.0
[M]+ 205.01919 144.7
[M]- 205.02029 144.7
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