CID 83919118

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

Structural Information

Molecular Formula
C9H5BrN2O
SMILES
C1=CC2=C(C=C1Br)C(=CN2)N=C=O
InChI
InChI=1S/C9H5BrN2O/c10-6-1-2-8-7(3-6)9(4-11-8)12-5-13/h1-4,11H
InChIKey
YFPAZTNXORFGRY-UHFFFAOYSA-N
Compound name
5-bromo-3-isocyanato-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.95853 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.96581 139.4
[M+Na]+ 258.94775 153.7
[M-H]- 234.95125 146.3
[M+NH4]+ 253.99235 162.4
[M+K]+ 274.92169 141.5
[M+H-H2O]+ 218.95579 139.1
[M+HCOO]- 280.95673 163.8
[M+CH3COO]- 294.97238 188.0
[M+Na-2H]- 256.93320 149.0
[M]+ 235.95798 159.3
[M]- 235.95908 159.3
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.