CID 2755

Cimaterol

Structural Information

Molecular Formula
C12H17N3O
SMILES
CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O
InChI
InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3
InChIKey
BUXRLJCGHZZYNE-UHFFFAOYSA-N
Compound name
2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

107
References

1521
Patents

219.13716 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.144436 155.8
[M+Na]+ 242.126378 162.9
[M-H]- 218.129884 157.2
[M+NH4]+ 237.170983 170.9
[M+K]+ 258.100318 160.2
[M+H-H2O]+ 202.134420 142.9
[M+HCOO]- 264.135361 173.8
[M+CH3COO]- 278.151011 205.4
[M+Na-2H]- 240.111826 156.8
[M]+ 219.13661142 148.2
[M]- 219.13770858 148.2
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