CID 492699

Pett deriv. 8

Structural Information

Molecular Formula
C16H17BrClFN4O
SMILES
CCOC1=C(C(=C(C=C1)F)CCN=C(N)NC2=NC=C(C=C2)Br)Cl
InChI
InChI=1S/C16H17BrClFN4O/c1-2-24-13-5-4-12(19)11(15(13)18)7-8-21-16(20)23-14-6-3-10(17)9-22-14/h3-6,9H,2,7-8H2,1H3,(H3,20,21,22,23)
InChIKey
HALDOENJTNQLQE-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-2-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

414.02582 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.03310 185.7
[M+Na]+ 437.01504 196.3
[M-H]- 413.01854 192.8
[M+NH4]+ 432.05964 199.4
[M+K]+ 452.98898 181.4
[M+H-H2O]+ 397.02308 181.2
[M+HCOO]- 459.02402 203.0
[M+CH3COO]- 473.03967 226.5
[M+Na-2H]- 435.00049 189.0
[M]+ 414.02527 205.5
[M]- 414.02637 205.5
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