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]+ 174.094706 141.2
[M+Na]+ 196.076648 149.6
[M-H]- 172.080154 141.4
[M+NH4]+ 191.121253 159.7
[M+K]+ 212.050588 143.7
[M+H-H2O]+ 156.084690 134.4
[M+HCOO]- 218.085631 155.6
[M+CH3COO]- 232.101281 183.7
[M+Na-2H]- 194.062096 144.8
[M]+ 173.08688142 137.9
[M]- 173.08797858 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.