CID 25163987

2-[(2-chloro-4-iodophenyl)amino]-n-{[(2r)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide

Structural Information

Molecular Formula
C16H14ClF2IN2O4
SMILES
C1=CC(=C(C=C1I)Cl)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O
InChI
InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
InChIKey
FCADPEDUULETPK-SECBINFHSA-N
Compound name
2-(2-chloro-4-iodoanilino)-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

497.96548 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.97276 198.7
[M+Na]+ 520.95470 198.9
[M-H]- 496.95820 193.6
[M+NH4]+ 515.99930 204.6
[M+K]+ 536.92864 199.3
[M+H-H2O]+ 480.96274 186.2
[M+HCOO]- 542.96368 208.6
[M+CH3COO]- 556.97933 226.2
[M+Na-2H]- 518.94015 185.6
[M]+ 497.96493 196.5
[M]- 497.96603 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe