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

38
Patents

267.11383 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.121106 168.5
[M+Na]+ 290.103048 177.5
[M-H]- 266.106554 170.3
[M+NH4]+ 285.147653 183.3
[M+K]+ 306.076988 172.9
[M+H-H2O]+ 250.111090 157.3
[M+HCOO]- 312.112031 181.7
[M+CH3COO]- 326.127681 211.5
[M+Na-2H]- 288.088496 169.6
[M]+ 267.11328142 163.5
[M]- 267.11437858 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