CID 410465

3-amino-6-chloro-4-methyl-benzothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C10H8ClNO2S
SMILES
CC1=CC(=CC2=C1C(=C(S2)C(=O)O)N)Cl
InChI
InChI=1S/C10H8ClNO2S/c1-4-2-5(11)3-6-7(4)8(12)9(15-6)10(13)14/h2-3H,12H2,1H3,(H,13,14)
InChIKey
GSUUJOXXVSYMKY-UHFFFAOYSA-N
Compound name
3-amino-6-chloro-4-methyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.99643 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.00371 147.6
[M+Na]+ 263.98565 160.0
[M-H]- 239.98915 152.1
[M+NH4]+ 259.03025 169.2
[M+K]+ 279.95959 154.2
[M+H-H2O]+ 223.99369 144.2
[M+HCOO]- 285.99463 162.5
[M+CH3COO]- 300.01028 189.5
[M+Na-2H]- 261.97110 148.8
[M]+ 240.99588 152.9
[M]- 240.99698 152.9
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

No patent data available for this compound.