CID 202616

13044-77-4

Structural Information

Molecular Formula
C9H18N2O2S2
SMILES
CC(C)C(C(C)CSC(=O)N)SC(=O)N
InChI
InChI=1S/C9H18N2O2S2/c1-5(2)7(15-9(11)13)6(3)4-14-8(10)12/h5-7H,4H2,1-3H3,(H2,10,12)(H2,11,13)
InChIKey
BCAKEGWQKUPGAT-UHFFFAOYSA-N
Compound name
S-(3-carbamoylsulfanyl-2,4-dimethylpentyl) carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.08096 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08824 157.3
[M+Na]+ 273.07018 159.8
[M-H]- 249.07368 155.1
[M+NH4]+ 268.11478 173.0
[M+K]+ 289.04412 157.0
[M+H-H2O]+ 233.07822 150.4
[M+HCOO]- 295.07916 164.3
[M+CH3COO]- 309.09481 198.4
[M+Na-2H]- 271.05563 150.9
[M]+ 250.08041 156.6
[M]- 250.08151 156.6
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