CID 17535112

950070-15-2

Structural Information

Molecular Formula
C13H15ClN4
SMILES
C1CCC2=NN=C(N2CC1)C3=C(C=CC(=C3)N)Cl
InChI
InChI=1S/C13H15ClN4/c14-11-6-5-9(15)8-10(11)13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,15H2
InChIKey
MITLHMHSOGACLN-UHFFFAOYSA-N
Compound name
4-chloro-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

262.0985 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10578 158.7
[M+Na]+ 285.08772 167.5
[M-H]- 261.09122 162.9
[M+NH4]+ 280.13232 173.8
[M+K]+ 301.06166 165.3
[M+H-H2O]+ 245.09576 148.4
[M+HCOO]- 307.09670 172.7
[M+CH3COO]- 321.11235 169.4
[M+Na-2H]- 283.07317 161.9
[M]+ 262.09795 154.2
[M]- 262.09905 154.2
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.