CID 216606

37483-81-1

Structural Information

Molecular Formula
C11H14ClN3O
SMILES
C1CC(C2=C(C=C(C=C2)Cl)OC1)N=C(N)N
InChI
InChI=1S/C11H14ClN3O/c12-7-3-4-8-9(15-11(13)14)2-1-5-16-10(8)6-7/h3-4,6,9H,1-2,5H2,(H4,13,14,15)
InChIKey
CXIJLZQSSGIZPN-UHFFFAOYSA-N
Compound name
2-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.08253 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08981 152.7
[M+Na]+ 262.07175 161.5
[M+NH4]+ 257.11635 160.4
[M+K]+ 278.04569 157.0
[M-H]- 238.07525 157.3
[M+Na-2H]- 260.05720 157.1
[M]+ 239.08198 155.3
[M]- 239.08308 155.3
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.