CID 388869

Nsc684062

Structural Information

Molecular Formula
C10H14N4O
SMILES
CCC1=NNC(=O)N1N2C(=CC=C2C)C
InChI
InChI=1S/C10H14N4O/c1-4-9-11-12-10(15)14(9)13-7(2)5-6-8(13)3/h5-6H,4H2,1-3H3,(H,12,15)
InChIKey
IAEPBIXACNQAEC-UHFFFAOYSA-N
Compound name
4-(2,5-dimethylpyrrol-1-yl)-3-ethyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.11676 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.12404 144.0
[M+Na]+ 229.10598 156.6
[M-H]- 205.10948 146.1
[M+NH4]+ 224.15058 161.4
[M+K]+ 245.07992 152.6
[M+H-H2O]+ 189.11402 135.9
[M+HCOO]- 251.11496 166.2
[M+CH3COO]- 265.13061 184.5
[M+Na-2H]- 227.09143 146.1
[M]+ 206.11621 147.2
[M]- 206.11731 147.2
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.