CID 101890000

1589503-95-6

Structural Information

Molecular Formula
C24H23F2N3O6S
SMILES
CCOC(=O)N(CC1=C(C=CC=C1F)F)C2=C(C(=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])CN(C)C)C(=O)O
InChI
InChI=1S/C24H23F2N3O6S/c1-4-35-24(32)28(13-16-18(25)6-5-7-19(16)26)22-20(23(30)31)17(12-27(2)3)21(36-22)14-8-10-15(11-9-14)29(33)34/h5-11H,4,12-13H2,1-3H3,(H,30,31)
InChIKey
WIZSPFRNLVKEOT-UHFFFAOYSA-N
Compound name
2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

519.12756 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.13484 212.3
[M+Na]+ 542.11678 219.9
[M+NH4]+ 537.16138 215.1
[M+K]+ 558.09072 218.8
[M-H]- 518.12028 214.9
[M+Na-2H]- 540.10223 216.3
[M]+ 519.12701 213.9
[M]- 519.12811 213.9
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

patents stripe