CID 66735920

1034975-35-3

Structural Information

Molecular Formula
C16H25N3O2
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1)N2CCN(CC2)C)N
InChI
InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)13-6-5-12(11-14(13)17)19-9-7-18(4)8-10-19/h5-6,11H,7-10,17H2,1-4H3
InChIKey
DIFVPEGUJIXKOC-UHFFFAOYSA-N
Compound name
tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

291.19467 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.20195 172.7
[M+Na]+ 314.18389 177.8
[M-H]- 290.18739 175.7
[M+NH4]+ 309.22849 185.2
[M+K]+ 330.15783 174.9
[M+H-H2O]+ 274.19193 164.1
[M+HCOO]- 336.19287 187.9
[M+CH3COO]- 350.20852 205.5
[M+Na-2H]- 312.16934 173.8
[M]+ 291.19412 169.6
[M]- 291.19522 169.6
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