CID 11683556

Nelotanserin

Structural Information

Molecular Formula
C18H15BrF2N4O2
SMILES
CN1C(=C(C=N1)Br)C2=C(C=CC(=C2)NC(=O)NC3=C(C=C(C=C3)F)F)OC
InChI
InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
InChIKey
COSPVUFTLGQDQL-UHFFFAOYSA-N
Compound name
1-[3-(4-bromo-2-methylpyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

1133
Patents

436.03464 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.04192 192.6
[M+Na]+ 459.02386 204.2
[M-H]- 435.02736 200.8
[M+NH4]+ 454.06846 204.9
[M+K]+ 474.99780 190.8
[M+H-H2O]+ 419.03190 186.9
[M+HCOO]- 481.03284 211.9
[M+CH3COO]- 495.04849 227.6
[M+Na-2H]- 457.00931 193.5
[M]+ 436.03409 210.9
[M]- 436.03519 210.9
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