CID 12542328

O-propan-2-yl butylcarbamothioate

Structural Information

Molecular Formula
C8H17NOS
SMILES
CCCCNC(=S)OC(C)C
InChI
InChI=1S/C8H17NOS/c1-4-5-6-9-8(11)10-7(2)3/h7H,4-6H2,1-3H3,(H,9,11)
InChIKey
AFRDNVFZWUCVKX-UHFFFAOYSA-N
Compound name
O-propan-2-yl N-butylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

175.10309 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.11037 141.1
[M+Na]+ 198.09231 146.4
[M-H]- 174.09581 141.2
[M+NH4]+ 193.13691 161.6
[M+K]+ 214.06625 145.2
[M+H-H2O]+ 158.10035 135.5
[M+HCOO]- 220.10129 158.0
[M+CH3COO]- 234.11694 183.2
[M+Na-2H]- 196.07776 141.4
[M]+ 175.10254 143.6
[M]- 175.10364 143.6
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

patents stripe