CID 10036413

Brassitin

Structural Information

Molecular Formula
C11H12N2OS
SMILES
CSC(=O)NCC1=CNC2=CC=CC=C21
InChI
InChI=1S/C11H12N2OS/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
InChIKey
GHGDPZHQDKPWOJ-UHFFFAOYSA-N
Compound name
S-methyl N-(1H-indol-3-ylmethyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

13
Patents

220.06703 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.07431 146.3
[M+Na]+ 243.05625 155.6
[M-H]- 219.05975 148.9
[M+NH4]+ 238.10085 166.4
[M+K]+ 259.03019 150.9
[M+H-H2O]+ 203.06429 140.4
[M+HCOO]- 265.06523 164.9
[M+CH3COO]- 279.08088 184.9
[M+Na-2H]- 241.04170 150.3
[M]+ 220.06648 148.7
[M]- 220.06758 148.7
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

No patent data available for this compound.