CID 16778101

1-(thiophene-3-carbonyl)-1,4-diazepane

Structural Information

Molecular Formula
C10H14N2OS
SMILES
C1CNCCN(C1)C(=O)C2=CSC=C2
InChI
InChI=1S/C10H14N2OS/c13-10(9-2-7-14-8-9)12-5-1-3-11-4-6-12/h2,7-8,11H,1,3-6H2
InChIKey
BGMZMGXAACFFEH-UHFFFAOYSA-N
Compound name
1,4-diazepan-1-yl(thiophen-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.08269 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.08997 146.4
[M+Na]+ 233.07191 149.7
[M-H]- 209.07541 149.5
[M+NH4]+ 228.11651 162.2
[M+K]+ 249.04585 150.6
[M+H-H2O]+ 193.07995 138.4
[M+HCOO]- 255.08089 158.3
[M+CH3COO]- 269.09654 156.3
[M+Na-2H]- 231.05736 145.5
[M]+ 210.08214 139.0
[M]- 210.08324 139.0
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

No patent data available for this compound.