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]+ 250.98146 143.1
[M+Na]+ 272.96340 158.2
[M-H]- 248.96690 151.4
[M+NH4]+ 268.00800 166.5
[M+K]+ 288.93734 146.7
[M+H-H2O]+ 232.97144 142.6
[M+HCOO]- 294.97238 168.6
[M+CH3COO]- 308.98803 194.3
[M+Na-2H]- 270.94885 152.0
[M]+ 249.97363 165.4
[M]- 249.97473 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.