CID 42005

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

Structural Information

Molecular Formula
C13H18ClN3O
SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C#N)O
InChI
InChI=1S/C13H18ClN3O/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
CGCHJJMCSJZEGH-UHFFFAOYSA-N
Compound name
2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]-3-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

267.11383 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.12111 168.5
[M+Na]+ 290.10305 177.5
[M-H]- 266.10655 170.3
[M+NH4]+ 285.14765 183.3
[M+K]+ 306.07699 172.9
[M+H-H2O]+ 250.11109 157.3
[M+HCOO]- 312.11203 181.7
[M+CH3COO]- 326.12768 211.5
[M+Na-2H]- 288.08850 169.6
[M]+ 267.11328 163.5
[M]- 267.11438 163.5
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