CID 1351988

350997-17-0

Structural Information

Molecular Formula
C16H13NO2S
SMILES
COC(=O)C1=C(SC=C1C2=CC=CC3=CC=CC=C32)N
InChI
InChI=1S/C16H13NO2S/c1-19-16(18)14-13(9-20-15(14)17)12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,17H2,1H3
InChIKey
WTDVPXJTBONOAX-UHFFFAOYSA-N
Compound name
methyl 2-amino-4-naphthalen-1-ylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0667 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.073976 163.1
[M+Na]+ 306.055918 173.5
[M-H]- 282.059424 171.6
[M+NH4]+ 301.100523 182.3
[M+K]+ 322.029858 168.4
[M+H-H2O]+ 266.063960 156.7
[M+HCOO]- 328.064901 183.9
[M+CH3COO]- 342.080551 176.3
[M+Na-2H]- 304.041366 165.3
[M]+ 283.06615142 167.5
[M]- 283.06724858 167.5
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.