CID 5019942

784171-52-4

Structural Information

Molecular Formula
C10H11ClN4O
SMILES
CC1=CC(=C(N1C2=NC=NN2)C)C(=O)CCl
InChI
InChI=1S/C10H11ClN4O/c1-6-3-8(9(16)4-11)7(2)15(6)10-12-5-13-14-10/h3,5H,4H2,1-2H3,(H,12,13,14)
InChIKey
FKXXNKTZIWBSQY-UHFFFAOYSA-N
Compound name
2-chloro-1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.06213 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.06941 150.3
[M+Na]+ 261.05135 162.2
[M-H]- 237.05485 151.8
[M+NH4]+ 256.09595 166.6
[M+K]+ 277.02529 157.1
[M+H-H2O]+ 221.05939 141.8
[M+HCOO]- 283.06033 166.7
[M+CH3COO]- 297.07598 187.8
[M+Na-2H]- 259.03680 151.4
[M]+ 238.06158 154.0
[M]- 238.06268 154.0
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.