CID 11954907

Brassicanal c

Structural Information

Molecular Formula
C10H9NO3S
SMILES
COS(=O)C1=C(C2=CC=CC=C2N1)C=O
InChI
InChI=1S/C10H9NO3S/c1-14-15(13)10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3
InChIKey
OWWULYVDNVCJLP-UHFFFAOYSA-N
Compound name
methyl 3-formyl-1H-indole-2-sulfinate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

223.03032 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.03760 144.2
[M+Na]+ 246.01954 155.4
[M-H]- 222.02304 147.4
[M+NH4]+ 241.06414 164.4
[M+K]+ 261.99348 151.6
[M+H-H2O]+ 206.02758 138.9
[M+HCOO]- 268.02852 162.7
[M+CH3COO]- 282.04417 182.9
[M+Na-2H]- 244.00499 147.6
[M]+ 223.02977 149.7
[M]- 223.03087 149.7
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