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

95
Patents

291.19467 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.201946 172.7
[M+Na]+ 314.183888 177.8
[M-H]- 290.187394 175.7
[M+NH4]+ 309.228493 185.2
[M+K]+ 330.157828 174.9
[M+H-H2O]+ 274.191930 164.1
[M+HCOO]- 336.192871 187.9
[M+CH3COO]- 350.208521 205.5
[M+Na-2H]- 312.169336 173.8
[M]+ 291.19412142 169.6
[M]- 291.19521858 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