CID 16792372

Cyclopropanecarbonyl isothiocyanate

Structural Information

Molecular Formula
C5H5NOS
SMILES
C1CC1C(=O)N=C=S
InChI
InChI=1S/C5H5NOS/c7-5(6-3-8)4-1-2-4/h4H,1-2H2
InChIKey
BGNLTOFAQVNXMQ-UHFFFAOYSA-N
Compound name
cyclopropanecarbonyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

127.009186 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.016462 121.9
[M+Na]+ 149.998404 131.6
[M-H]- 126.001910 128.3
[M+NH4]+ 145.043009 140.0
[M+K]+ 165.972344 129.3
[M+H-H2O]+ 110.006446 115.8
[M+HCOO]- 172.007387 143.2
[M+CH3COO]- 186.023037 176.2
[M+Na-2H]- 147.983852 126.2
[M]+ 127.00863742 125.6
[M]- 127.00973458 125.6
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