CID 122583088

Bms-986235

Structural Information

Molecular Formula
C18H17F2N3O3
SMILES
COC1=CC(=C(C(=C1)F)[C@@H]2CNC(=O)[C@H]2NC(=O)NC3=CC=CC=C3)F
InChI
InChI=1S/C18H17F2N3O3/c1-26-11-7-13(19)15(14(20)8-11)12-9-21-17(24)16(12)23-18(25)22-10-5-3-2-4-6-10/h2-8,12,16H,9H2,1H3,(H,21,24)(H2,22,23,25)/t12-,16-/m0/s1
InChIKey
FJZNNKJZHQFMCK-LRDDRELGSA-N
Compound name
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

2507
Patents

361.1238 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13108 180.9
[M+Na]+ 384.11302 187.3
[M-H]- 360.11652 185.9
[M+NH4]+ 379.15762 192.5
[M+K]+ 400.08696 181.8
[M+H-H2O]+ 344.12106 170.1
[M+HCOO]- 406.12200 200.2
[M+CH3COO]- 420.13765 216.5
[M+Na-2H]- 382.09847 179.6
[M]+ 361.12325 176.1
[M]- 361.12435 176.1
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