CID 3063616

Butyrophenone, 4'-fluoro-4-(guanidino)-, sulfate (1:2)

Structural Information

Molecular Formula
C11H14FN3O
SMILES
C1=CC(=CC=C1C(=O)CCCN=C(N)N)F
InChI
InChI=1S/C11H14FN3O/c12-9-5-3-8(4-6-9)10(16)2-1-7-15-11(13)14/h3-6H,1-2,7H2,(H4,13,14,15)
InChIKey
JGRDPVUWSFRGMI-UHFFFAOYSA-N
Compound name
2-[4-(4-fluorophenyl)-4-oxobutyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

223.11209 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.11937 149.7
[M+Na]+ 246.10131 155.1
[M-H]- 222.10481 152.1
[M+NH4]+ 241.14591 167.0
[M+K]+ 262.07525 152.7
[M+H-H2O]+ 206.10935 141.4
[M+HCOO]- 268.11029 174.4
[M+CH3COO]- 282.12594 198.8
[M+Na-2H]- 244.08676 152.2
[M]+ 223.11154 145.7
[M]- 223.11264 145.7
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