CID 13805944

2-(5-bromo-1h-indol-3-yl)acetonitrile

Structural Information

Molecular Formula
C10H7BrN2
SMILES
C1=CC2=C(C=C1Br)C(=CN2)CC#N
InChI
InChI=1S/C10H7BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3H2
InChIKey
QPEAZVAMEMXQHF-UHFFFAOYSA-N
Compound name
2-(5-bromo-1H-indol-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

111
Patents

233.97926 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.986536 143.4
[M+Na]+ 256.968478 159.1
[M-H]- 232.971984 146.5
[M+NH4]+ 252.013083 163.6
[M+K]+ 272.942418 145.1
[M+H-H2O]+ 216.976520 136.5
[M+HCOO]- 278.977461 163.1
[M+CH3COO]- 292.993111 157.1
[M+Na-2H]- 254.953926 150.7
[M]+ 233.97871142 155.6
[M]- 233.97980858 155.6
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