CID 42003

Benzonitrile, 2-amino-3-bromo-5-(2-(tert-butylamino)-1-hydroxyethyl)-, hydrochloride

Structural Information

Molecular Formula
C13H18BrN3O
SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)C#N)O
InChI
InChI=1S/C13H18BrN3O/c1-13(2,3)17-7-11(18)8-4-9(6-15)12(16)10(14)5-8/h4-5,11,17-18H,7,16H2,1-3H3
InChIKey
OIVKSWSSMSKIAS-UHFFFAOYSA-N
Compound name
2-amino-3-bromo-5-[2-(tert-butylamino)-1-hydroxyethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

311.06332 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.07060 168.2
[M+Na]+ 334.05254 178.8
[M-H]- 310.05604 170.8
[M+NH4]+ 329.09714 183.4
[M+K]+ 350.02648 166.8
[M+H-H2O]+ 294.06058 159.9
[M+HCOO]- 356.06152 184.9
[M+CH3COO]- 370.07717 215.8
[M+Na-2H]- 332.03799 170.5
[M]+ 311.06277 177.7
[M]- 311.06387 177.7
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

patents stripe