CID 62845465

58095-43-5

Structural Information

Molecular Formula
C9H13N3S
SMILES
C1CC(C2=C(C1)SC=C2)N=C(N)N
InChI
InChI=1S/C9H13N3S/c10-9(11)12-7-2-1-3-8-6(7)4-5-13-8/h4-5,7H,1-3H2,(H4,10,11,12)
InChIKey
KPFNVNFYDBWOLP-UHFFFAOYSA-N
Compound name
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

195.08302 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09030 138.7
[M+Na]+ 218.07224 144.8
[M-H]- 194.07574 143.3
[M+NH4]+ 213.11684 160.7
[M+K]+ 234.04618 141.8
[M+H-H2O]+ 178.08028 132.7
[M+HCOO]- 240.08122 158.2
[M+CH3COO]- 254.09687 189.7
[M+Na-2H]- 216.05769 141.1
[M]+ 195.08247 134.6
[M]- 195.08357 134.6
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

patents stripe