CID 197345

D-19050

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

Adduct m/z Predicted CCS (Ų)
[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
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