CID 108941

60434-13-1

Structural Information

Molecular Formula
C9H6ClNO2
SMILES
CN1C2=C(C=C(C=C2)Cl)C(=O)C1=O
InChI
InChI=1S/C9H6ClNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3
InChIKey
NJOPQQPDPYWFFA-UHFFFAOYSA-N
Compound name
5-chloro-1-methylindole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

57
Patents

195.00871 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01599 136.0
[M+Na]+ 217.99793 148.8
[M-H]- 194.00143 140.2
[M+NH4]+ 213.04253 158.7
[M+K]+ 233.97187 144.3
[M+H-H2O]+ 178.00597 131.4
[M+HCOO]- 240.00691 154.6
[M+CH3COO]- 254.02256 182.5
[M+Na-2H]- 215.98338 140.6
[M]+ 195.00816 139.5
[M]- 195.00926 139.5
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