CID 41850

Isophthalonitrile, 2-amino-5-(2-(tert-butylamino)-1-hydroxyethyl)-, hydrochloride

Structural Information

Molecular Formula
C14H18N4O
SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)C#N)N)C#N)O
InChI
InChI=1S/C14H18N4O/c1-14(2,3)18-8-12(19)9-4-10(6-15)13(17)11(5-9)7-16/h4-5,12,18-19H,8,17H2,1-3H3
InChIKey
NKNMHRPXDGDBLH-UHFFFAOYSA-N
Compound name
2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

258.14807 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.15535 176.9
[M+Na]+ 281.13729 184.6
[M-H]- 257.14079 179.1
[M+NH4]+ 276.18189 187.0
[M+K]+ 297.11123 182.2
[M+H-H2O]+ 241.14533 161.8
[M+HCOO]- 303.14627 187.1
[M+CH3COO]- 317.16192 227.5
[M+Na-2H]- 279.12274 175.7
[M]+ 258.14752 167.3
[M]- 258.14862 167.3
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