CID 449193

Roflumilast

Structural Information

Molecular Formula
C17H14Cl2F2N2O3
SMILES
C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F
InChI
InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
InChIKey
MNDBXUUTURYVHR-UHFFFAOYSA-N
Compound name
3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

667
References

28149
Patents

402.03494 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.042216 175.4
[M+Na]+ 425.024158 185.2
[M-H]- 401.027664 180.8
[M+NH4]+ 420.068763 181.6
[M+K]+ 440.998098 178.1
[M+H-H2O]+ 385.032200 166.0
[M+HCOO]- 447.033141 186.7
[M+CH3COO]- 461.048791 222.6
[M+Na-2H]- 423.009606 176.0
[M]+ 402.03439142 181.7
[M]- 402.03548858 181.7
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