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]+ 234.058336 150.0
[M+Na]+ 256.040278 158.2
[M-H]- 232.043784 156.3
[M+NH4]+ 251.084883 169.4
[M+K]+ 272.014218 154.1
[M+H-H2O]+ 216.048320 143.9
[M+HCOO]- 278.049261 169.8
[M+CH3COO]- 292.064911 188.3
[M+Na-2H]- 254.025726 151.2
[M]+ 233.05051142 151.4
[M]- 233.05160858 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.