CID 28410

Guanidine, piperonyl-, sulfate (2:1)

Structural Information

Molecular Formula
C9H11N3O2
SMILES
C1OC2=C(O1)C=C(C=C2)CN=C(N)N
InChI
InChI=1S/C9H11N3O2/c10-9(11)12-4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H4,10,11,12)
InChIKey
QVBNBQQABMECQB-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-ylmethyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

193.08513 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.09241 140.5
[M+Na]+ 216.07435 147.1
[M-H]- 192.07785 146.7
[M+NH4]+ 211.11895 159.3
[M+K]+ 232.04829 147.4
[M+H-H2O]+ 176.08239 134.0
[M+HCOO]- 238.08333 165.2
[M+CH3COO]- 252.09898 190.1
[M+Na-2H]- 214.05980 147.7
[M]+ 193.08458 139.3
[M]- 193.08568 139.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe