CID 16227306

923696-30-4

Structural Information

Molecular Formula
C15H17ClN4O
SMILES
C1CCC2=NN=C(N2CC1)C3=CC=C(C=C3)NC(=O)CCl
InChI
InChI=1S/C15H17ClN4O/c16-10-14(21)17-12-7-5-11(6-8-12)15-19-18-13-4-2-1-3-9-20(13)15/h5-8H,1-4,9-10H2,(H,17,21)
InChIKey
YHHRGJVKRFANBT-UHFFFAOYSA-N
Compound name
2-chloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.1091 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.11638 168.5
[M+Na]+ 327.09832 175.5
[M-H]- 303.10182 172.8
[M+NH4]+ 322.14292 181.8
[M+K]+ 343.07226 173.8
[M+H-H2O]+ 287.10636 157.7
[M+HCOO]- 349.10730 182.0
[M+CH3COO]- 363.12295 178.2
[M+Na-2H]- 325.08377 171.5
[M]+ 304.10855 165.3
[M]- 304.10965 165.3
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.