CID 121425461

Velufenacin

Structural Information

Molecular Formula
C19H20ClFN2O2
SMILES
CN1CC[C@H](C1)COC(=O)NC2=CC=CC=C2C3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C19H20ClFN2O2/c1-23-9-8-13(11-23)12-25-19(24)22-18-5-3-2-4-15(18)14-6-7-17(21)16(20)10-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,24)/t13-/m1/s1
InChIKey
SYBGVVSJNMTWCI-CYBMUJFWSA-N
Compound name
[(3R)-1-methylpyrrolidin-3-yl]methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

21
Patents

362.11972 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.12700 185.0
[M+Na]+ 385.10894 192.1
[M-H]- 361.11244 191.9
[M+NH4]+ 380.15354 198.5
[M+K]+ 401.08288 185.7
[M+H-H2O]+ 345.11698 175.3
[M+HCOO]- 407.11792 200.5
[M+CH3COO]- 421.13357 214.6
[M+Na-2H]- 383.09439 183.4
[M]+ 362.11917 185.2
[M]- 362.12027 185.2
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