CID 3012598

1-(4-pentylsulfanylphenyl)guanidine

Structural Information

Molecular Formula
C12H19N3S
SMILES
CCCCCSC1=CC=C(C=C1)N=C(N)N
InChI
InChI=1S/C12H19N3S/c1-2-3-4-9-16-11-7-5-10(6-8-11)15-12(13)14/h5-8H,2-4,9H2,1H3,(H4,13,14,15)
InChIKey
USMCGOBAZHZBLU-UHFFFAOYSA-N
Compound name
2-(4-pentylsulfanylphenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.12997 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.13725 154.2
[M+Na]+ 260.11919 159.2
[M-H]- 236.12269 157.6
[M+NH4]+ 255.16379 171.7
[M+K]+ 276.09313 155.2
[M+H-H2O]+ 220.12723 146.5
[M+HCOO]- 282.12817 174.5
[M+CH3COO]- 296.14382 200.7
[M+Na-2H]- 258.10464 155.3
[M]+ 237.12942 153.7
[M]- 237.13052 153.7
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.