CID 68605986

5-bromoindoline-7-carbonitrile

Structural Information

Molecular Formula
C9H7BrN2
SMILES
C1CNC2=C1C=C(C=C2C#N)Br
InChI
InChI=1S/C9H7BrN2/c10-8-3-6-1-2-12-9(6)7(4-8)5-11/h3-4,12H,1-2H2
InChIKey
NSNZIYHARLCXJN-UHFFFAOYSA-N
Compound name
5-bromo-2,3-dihydro-1H-indole-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

221.97926 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.986536 140.3
[M+Na]+ 244.968478 154.9
[M-H]- 220.971984 143.2
[M+NH4]+ 240.013083 160.9
[M+K]+ 260.942418 141.2
[M+H-H2O]+ 204.976520 133.7
[M+HCOO]- 266.977461 158.0
[M+CH3COO]- 280.993111 153.6
[M+Na-2H]- 242.953926 146.7
[M]+ 221.97871142 150.0
[M]- 221.97980858 150.0
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