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
2
Annotation Hits

0
References

7
Patents

191.04048 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.047756 137.3
[M+Na]+ 214.029698 149.1
[M-H]- 190.033204 140.5
[M+NH4]+ 209.074303 159.2
[M+K]+ 230.003638 144.3
[M+H-H2O]+ 174.037740 132.2
[M+HCOO]- 236.038681 156.3
[M+CH3COO]- 250.054331 151.6
[M+Na-2H]- 212.015146 141.6
[M]+ 191.03993142 141.3
[M]- 191.04102858 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