CID 53838604

3-amino-1h-indole-2-carbonitrile

Structural Information

Molecular Formula
C9H7N3
SMILES
C1=CC=C2C(=C1)C(=C(N2)C#N)N
InChI
InChI=1S/C9H7N3/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4,12H,11H2
InChIKey
GHLTXKHMFVGIDQ-UHFFFAOYSA-N
Compound name
3-amino-1H-indole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

157.064 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.071276 135.7
[M+Na]+ 180.053218 148.0
[M-H]- 156.056724 137.1
[M+NH4]+ 175.097823 155.0
[M+K]+ 196.027158 142.1
[M+H-H2O]+ 140.061260 123.0
[M+HCOO]- 202.062201 156.0
[M+CH3COO]- 216.077851 147.9
[M+Na-2H]- 178.038666 142.0
[M]+ 157.06345142 129.1
[M]- 157.06454858 129.1
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