CID 211621

Guanidine, 1-((3,4-dihydro-2h-1,5-benzodioxepin-7-yl)methyl)-, sulfate (2:1)

Structural Information

Molecular Formula
C11H15N3O2
SMILES
C1COC2=C(C=C(C=C2)CN=C(N)N)OC1
InChI
InChI=1S/C11H15N3O2/c12-11(13)14-7-8-2-3-9-10(6-8)16-5-1-4-15-9/h2-3,6H,1,4-5,7H2,(H4,12,13,14)
InChIKey
UKNVGTOONWVYTI-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.11642 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.12370 147.6
[M+Na]+ 244.10564 151.2
[M-H]- 220.10914 154.4
[M+NH4]+ 239.15024 162.4
[M+K]+ 260.07958 156.1
[M+H-H2O]+ 204.11368 140.7
[M+HCOO]- 266.11462 168.8
[M+CH3COO]- 280.13027 197.5
[M+Na-2H]- 242.09109 154.6
[M]+ 221.11587 142.1
[M]- 221.11697 142.1
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.