CID 18072994

1255717-60-2

Structural Information

Molecular Formula
C10H16N2S
SMILES
C1CNCCN(C1)CC2=CC=CS2
InChI
InChI=1S/C10H16N2S/c1-3-10(13-8-1)9-12-6-2-4-11-5-7-12/h1,3,8,11H,2,4-7,9H2
InChIKey
UCXFSSXNVMAXCU-UHFFFAOYSA-N
Compound name
1-(thiophen-2-ylmethyl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.10342 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.110696 143.4
[M+Na]+ 219.092638 146.8
[M-H]- 195.096144 146.2
[M+NH4]+ 214.137243 159.8
[M+K]+ 235.066578 147.0
[M+H-H2O]+ 179.100680 135.2
[M+HCOO]- 241.101621 155.8
[M+CH3COO]- 255.117271 153.5
[M+Na-2H]- 217.078086 143.3
[M]+ 196.10287142 135.9
[M]- 196.10396858 135.9
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.