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]+ 236.175736 156.8
[M+Na]+ 258.157678 162.3
[M-H]- 234.161184 160.6
[M+NH4]+ 253.202283 174.2
[M+K]+ 274.131618 160.0
[M+H-H2O]+ 218.165720 149.3
[M+HCOO]- 280.166661 182.7
[M+CH3COO]- 294.182311 203.3
[M+Na-2H]- 256.143126 159.4
[M]+ 235.16791142 156.5
[M]- 235.16900858 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.