CID 137939212

2243509-54-6

Structural Information

Molecular Formula
C21H17NO4S
SMILES
CC1=C(C(=CS1)C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C21H17NO4S/c1-12-19(18(11-27-12)20(23)24)22-21(25)26-10-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,11,17H,10H2,1H3,(H,22,25)(H,23,24)
InChIKey
HPWYADLELSXIKB-UHFFFAOYSA-N
Compound name
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.08783 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09511 189.2
[M+Na]+ 402.07705 197.2
[M-H]- 378.08055 197.4
[M+NH4]+ 397.12165 206.5
[M+K]+ 418.05099 192.5
[M+H-H2O]+ 362.08509 183.9
[M+HCOO]- 424.08603 206.1
[M+CH3COO]- 438.10168 199.9
[M+Na-2H]- 400.06250 188.1
[M]+ 379.08728 194.9
[M]- 379.08838 194.9
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.