CID 211619

23474-69-3

Structural Information

Molecular Formula
C12H17N3O2
SMILES
C1COC2=C(C=C(C=C2)CCN=C(N)N)OC1
InChI
InChI=1S/C12H17N3O2/c13-12(14)15-5-4-9-2-3-10-11(8-9)17-7-1-6-16-10/h2-3,8H,1,4-7H2,(H4,13,14,15)
InChIKey
FOENJFPVKPZLKG-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.13208 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.13936 152.1
[M+Na]+ 258.12130 155.2
[M-H]- 234.12480 158.7
[M+NH4]+ 253.16590 166.3
[M+K]+ 274.09524 160.0
[M+H-H2O]+ 218.12934 145.0
[M+HCOO]- 280.13028 173.0
[M+CH3COO]- 294.14593 200.4
[M+Na-2H]- 256.10675 158.6
[M]+ 235.13153 146.9
[M]- 235.13263 146.9
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.