CID 37523

Tiocarbazil

Structural Information

Molecular Formula
C16H25NOS
SMILES
CCC(C)N(C(C)CC)C(=O)SCC1=CC=CC=C1
InChI
InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3
InChIKey
PHSUVQBHRAWOQD-UHFFFAOYSA-N
Compound name
S-benzyl N,N-di(butan-2-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

11447
Patents

279.16568 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.17296 169.7
[M+Na]+ 302.15490 173.0
[M-H]- 278.15840 173.7
[M+NH4]+ 297.19950 186.4
[M+K]+ 318.12884 171.1
[M+H-H2O]+ 262.16294 162.2
[M+HCOO]- 324.16388 185.3
[M+CH3COO]- 338.17953 206.8
[M+Na-2H]- 300.14035 167.3
[M]+ 279.16513 173.5
[M]- 279.16623 173.5
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