CID 49611

(4-(2,6-xylyloxy)butyl)guanidine

Structural Information

Molecular Formula
C13H21N3O
SMILES
CC1=C(C(=CC=C1)C)OCCCCN=C(N)N
InChI
InChI=1S/C13H21N3O/c1-10-6-5-7-11(2)12(10)17-9-4-3-8-16-13(14)15/h5-7H,3-4,8-9H2,1-2H3,(H4,14,15,16)
InChIKey
PDVPOSBMAFMIKU-UHFFFAOYSA-N
Compound name
2-[4-(2,6-dimethylphenoxy)butyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.16846 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.17574 156.8
[M+Na]+ 258.15768 162.3
[M-H]- 234.16118 160.6
[M+NH4]+ 253.20228 174.2
[M+K]+ 274.13162 160.0
[M+H-H2O]+ 218.16572 149.3
[M+HCOO]- 280.16666 182.7
[M+CH3COO]- 294.18231 203.3
[M+Na-2H]- 256.14313 159.4
[M]+ 235.16791 156.5
[M]- 235.16901 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.