CID 19781340

11-(1h-pyrrol-1-yl)undecane-1-thiol

Structural Information

Molecular Formula
C15H27NS
SMILES
C1=CN(C=C1)CCCCCCCCCCCS
InChI
InChI=1S/C15H27NS/c17-15-11-7-5-3-1-2-4-6-8-12-16-13-9-10-14-16/h9-10,13-14,17H,1-8,11-12,15H2
InChIKey
JJDNIFVXOIKYCT-UHFFFAOYSA-N
Compound name
11-pyrrol-1-ylundecane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

160
Patents

253.18642 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.19370 163.3
[M+Na]+ 276.17564 168.7
[M-H]- 252.17914 164.5
[M+NH4]+ 271.22024 181.7
[M+K]+ 292.14958 164.8
[M+H-H2O]+ 236.18368 155.9
[M+HCOO]- 298.18462 180.2
[M+CH3COO]- 312.20027 196.1
[M+Na-2H]- 274.16109 162.4
[M]+ 253.18587 168.9
[M]- 253.18697 169.0
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