CID 83919758

5-bromo-3-isocyanato-1-methyl-1h-indole

Structural Information

Molecular Formula
C10H7BrN2O
SMILES
CN1C=C(C2=C1C=CC(=C2)Br)N=C=O
InChI
InChI=1S/C10H7BrN2O/c1-13-5-9(12-6-14)8-4-7(11)2-3-10(8)13/h2-5H,1H3
InChIKey
FLSWKIHLYUTWPX-UHFFFAOYSA-N
Compound name
5-bromo-3-isocyanato-1-methylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.97418 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.981456 143.1
[M+Na]+ 272.963398 158.2
[M-H]- 248.966904 151.4
[M+NH4]+ 268.008003 166.5
[M+K]+ 288.937338 146.7
[M+H-H2O]+ 232.971440 142.6
[M+HCOO]- 294.972381 168.6
[M+CH3COO]- 308.988031 194.3
[M+Na-2H]- 270.948846 152.0
[M]+ 249.97363142 165.4
[M]- 249.97472858 165.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.