CID 206037

Berteroin

Structural Information

Molecular Formula
C7H13NS2
SMILES
CSCCCCCN=C=S
InChI
InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3
InChIKey
HBVIMVJTUQNSEP-UHFFFAOYSA-N
Compound name
1-isothiocyanato-5-methylsulfanylpentane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

180
Patents

175.04893 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.05621 134.8
[M+Na]+ 198.03815 141.8
[M-H]- 174.04165 136.2
[M+NH4]+ 193.08275 156.1
[M+K]+ 214.01209 138.1
[M+H-H2O]+ 158.04619 128.9
[M+HCOO]- 220.04713 149.4
[M+CH3COO]- 234.06278 184.1
[M+Na-2H]- 196.02360 135.9
[M]+ 175.04838 138.6
[M]- 175.04948 138.6
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

patents stripe