CID 3072576

Crl 41683

Structural Information

Molecular Formula
C14H21NOS
SMILES
C1CCCN(CC1)CCCC(=O)C2=CC=CS2
InChI
InChI=1S/C14H21NOS/c16-13(14-8-6-12-17-14)7-5-11-15-9-3-1-2-4-10-15/h6,8,12H,1-5,7,9-11H2
InChIKey
VLAKYPMHRLENLU-UHFFFAOYSA-N
Compound name
4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

251.13438 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.141656 159.4
[M+Na]+ 274.123598 161.2
[M-H]- 250.127104 164.3
[M+NH4]+ 269.168203 175.4
[M+K]+ 290.097538 161.9
[M+H-H2O]+ 234.131640 151.9
[M+HCOO]- 296.132581 172.6
[M+CH3COO]- 310.148231 192.7
[M+Na-2H]- 272.109046 157.0
[M]+ 251.13383142 154.6
[M]- 251.13492858 154.6
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.