CID 443054

Brassicanal a

Structural Information

Molecular Formula
C10H9NOS
SMILES
CSC1=C(C2=CC=CC=C2N1)C=O
InChI
InChI=1S/C10H9NOS/c1-13-10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3
InChIKey
QSSMEVWVRIEBSR-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-1H-indole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

191.04048 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.04776 137.3
[M+Na]+ 214.02970 149.1
[M-H]- 190.03320 140.5
[M+NH4]+ 209.07430 159.2
[M+K]+ 230.00364 144.3
[M+H-H2O]+ 174.03774 132.2
[M+HCOO]- 236.03868 156.3
[M+CH3COO]- 250.05433 151.6
[M+Na-2H]- 212.01515 141.6
[M]+ 191.03993 141.3
[M]- 191.04103 141.3
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