CID 3065841

2,3-bis(butylamino)-o-propionotoluidide dihydrochloride

Structural Information

Molecular Formula
C18H31N3O
SMILES
CCCCNCC(C(=O)NC1=CC=CC=C1C)NCCCC
InChI
InChI=1S/C18H31N3O/c1-4-6-12-19-14-17(20-13-7-5-2)18(22)21-16-11-9-8-10-15(16)3/h8-11,17,19-20H,4-7,12-14H2,1-3H3,(H,21,22)
InChIKey
USWNRSOUJTTYSJ-UHFFFAOYSA-N
Compound name
2,3-bis(butylamino)-N-(2-methylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.2467 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.25398 179.4
[M+Na]+ 328.23592 181.0
[M-H]- 304.23942 181.6
[M+NH4]+ 323.28052 193.3
[M+K]+ 344.20986 177.9
[M+H-H2O]+ 288.24396 170.9
[M+HCOO]- 350.24490 202.4
[M+CH3COO]- 364.26055 216.8
[M+Na-2H]- 326.22137 180.5
[M]+ 305.24615 180.0
[M]- 305.24725 180.0
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

No patent data available for this compound.