CID 3042974

Jpb 19

Structural Information

Molecular Formula
C12H11NO2S
SMILES
CNC1=C(C=C(C=C1)C(=O)C2=CC=CS2)O
InChI
InChI=1S/C12H11NO2S/c1-13-9-5-4-8(7-10(9)14)12(15)11-3-2-6-16-11/h2-7,13-14H,1H3
InChIKey
KIIJGIYMXVTMAM-UHFFFAOYSA-N
Compound name
[3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.05106 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05834 150.0
[M+Na]+ 256.04028 158.2
[M-H]- 232.04378 156.3
[M+NH4]+ 251.08488 169.4
[M+K]+ 272.01422 154.1
[M+H-H2O]+ 216.04832 143.9
[M+HCOO]- 278.04926 169.8
[M+CH3COO]- 292.06491 188.3
[M+Na-2H]- 254.02573 151.2
[M]+ 233.05051 151.4
[M]- 233.05161 151.4
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.