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]+ 197.11070 143.4
[M+Na]+ 219.09264 146.8
[M-H]- 195.09614 146.2
[M+NH4]+ 214.13724 159.8
[M+K]+ 235.06658 147.0
[M+H-H2O]+ 179.10068 135.2
[M+HCOO]- 241.10162 155.8
[M+CH3COO]- 255.11727 153.5
[M+Na-2H]- 217.07809 143.3
[M]+ 196.10287 135.9
[M]- 196.10397 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.