CID 6433206

Sulforaphene

Structural Information

Molecular Formula
C6H9NOS2
SMILES
CS(=O)/C=C/CCN=C=S
InChI
InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
InChIKey
QKGJFQMGPDVOQE-HWKANZROSA-N
Compound name
(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

60
References

915
Patents

175.01256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.01984 134.1
[M+Na]+ 198.00178 141.6
[M-H]- 174.00528 135.6
[M+NH4]+ 193.04638 155.1
[M+K]+ 213.97572 137.7
[M+H-H2O]+ 158.00982 128.3
[M+HCOO]- 220.01076 148.5
[M+CH3COO]- 234.02641 181.3
[M+Na-2H]- 195.98723 134.6
[M]+ 175.01201 136.8
[M]- 175.01311 136.8
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