CID 395511

Nsc700201

Structural Information

Molecular Formula
C20H22S2
SMILES
CCCCC1=CC=C(S1)C#CC#CC2=CC=C(S2)CCCC
InChI
InChI=1S/C20H22S2/c1-3-5-9-17-13-15-19(21-17)11-7-8-12-20-16-14-18(22-20)10-6-4-2/h13-16H,3-6,9-10H2,1-2H3
InChIKey
YVSMURAIFQAOHJ-UHFFFAOYSA-N
Compound name
2-butyl-5-[4-(5-butylthiophen-2-yl)buta-1,3-diynyl]thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1163 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12358 195.8
[M+Na]+ 349.10552 209.0
[M-H]- 325.10902 201.3
[M+NH4]+ 344.15012 209.2
[M+K]+ 365.07946 200.9
[M+H-H2O]+ 309.11356 181.7
[M+HCOO]- 371.11450 199.9
[M+CH3COO]- 385.13015 202.2
[M+Na-2H]- 347.09097 189.2
[M]+ 326.11575 192.6
[M]- 326.11685 192.6
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

No patent data available for this compound.