CID 46173364

7-methylthioheptanonitrile oxide

Structural Information

Molecular Formula
C8H15NOS
SMILES
CSCCCCCCC#[N+][O-]
InChI
InChI=1S/C8H15NOS/c1-11-8-6-4-2-3-5-7-9-10/h2-6,8H2,1H3
InChIKey
RFMWHKQIFOKKGC-UHFFFAOYSA-N
Compound name
7-methylsulfanylheptanenitrile oxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

173.08743 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.09471 141.2
[M+Na]+ 196.07665 149.6
[M-H]- 172.08015 141.4
[M+NH4]+ 191.12125 159.7
[M+K]+ 212.05059 143.7
[M+H-H2O]+ 156.08469 134.4
[M+HCOO]- 218.08563 155.6
[M+CH3COO]- 232.10128 183.7
[M+Na-2H]- 194.06210 144.8
[M]+ 173.08688 137.9
[M]- 173.08798 137.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.