CID 2055137

143966-19-2

Structural Information

Molecular Formula
C12H16N2S
SMILES
CCCCCSC1=NC2=CC=CC=C2N1
InChI
InChI=1S/C12H16N2S/c1-2-3-6-9-15-12-13-10-7-4-5-8-11(10)14-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,14)
InChIKey
MIDRAWHTHZNLTB-UHFFFAOYSA-N
Compound name
2-pentylsulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

220.10342 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11070 147.5
[M+Na]+ 243.09264 157.4
[M-H]- 219.09614 148.4
[M+NH4]+ 238.13724 166.7
[M+K]+ 259.06658 152.2
[M+H-H2O]+ 203.10068 140.9
[M+HCOO]- 265.10162 164.2
[M+CH3COO]- 279.11727 160.0
[M+Na-2H]- 241.07809 151.2
[M]+ 220.10287 151.5
[M]- 220.10397 151.5
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.