CID 91740

Esprocarb

Structural Information

Molecular Formula
C15H23NOS
SMILES
CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1
InChI
InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3
InChIKey
BXEHUCNTIZGSOJ-UHFFFAOYSA-N
Compound name
S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

25417
Patents

265.15002 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.157296 165.1
[M+Na]+ 288.139238 168.9
[M-H]- 264.142744 169.3
[M+NH4]+ 283.183843 182.4
[M+K]+ 304.113178 167.2
[M+H-H2O]+ 248.147280 157.8
[M+HCOO]- 310.148221 181.1
[M+CH3COO]- 324.163871 203.8
[M+Na-2H]- 286.124686 163.2
[M]+ 265.14947142 168.6
[M]- 265.15056858 168.6
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