CID 197345

149690-78-8

Structural Information

Molecular Formula

C₁₆H₁₇FN₄O₂

SMILES

C=CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N

InChI

InChI=1S/C16H17FN4O2/c1-2-9-23-16(22)20-13-7-8-14(21-15(13)18)19-10-11-3-5-12(17)6-4-11/h2-8H,1,9-10H2,(H,20,22)(H3,18,19,21)

InChIKey

LOCNFJOGRCMIIO-UHFFFAOYSA-N

Compound name

prop-2-enyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 316.13354 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.14082	172.6
[M+Na]+	339.12276	178.8
[M-H]-	315.12626	176.3
[M+NH4]+	334.16736	184.5
[M+K]+	355.09670	174.0
[M+H-H2O]+	299.13080	162.2
[M+HCOO]-	361.13174	196.2
[M+CH3COO]-	375.14739	213.6
[M+Na-2H]-	337.10821	176.0
[M]+	316.13299	170.6
[M]-	316.13409	170.6

Literature stripe

literature stripe

Patent stripe

patents stripe