CID 39869482

2-methyl-3-{5h,6h,7h,8h,9h-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline

Structural Information

Molecular Formula
C14H18N4
SMILES
CC1=C(C=CC=C1N)C2=NN=C3N2CCCCC3
InChI
InChI=1S/C14H18N4/c1-10-11(6-5-7-12(10)15)14-17-16-13-8-3-2-4-9-18(13)14/h5-7H,2-4,8-9,15H2,1H3
InChIKey
DCCJGJQHVLKHSQ-UHFFFAOYSA-N
Compound name
2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.15315 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.16043 156.5
[M+Na]+ 265.14237 163.5
[M-H]- 241.14587 161.1
[M+NH4]+ 260.18697 171.5
[M+K]+ 281.11631 162.5
[M+H-H2O]+ 225.15041 146.6
[M+HCOO]- 287.15135 174.6
[M+CH3COO]- 301.16700 167.2
[M+Na-2H]- 263.12782 159.7
[M]+ 242.15260 150.6
[M]- 242.15370 150.6
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

No patent data available for this compound.