CID 135742071

529508-54-1

Structural Information

Molecular Formula
C7H7N3O
SMILES
CC1=C2C(=O)NC=NN2C=C1
InChI
InChI=1S/C7H7N3O/c1-5-2-3-10-6(5)7(11)8-4-9-10/h2-4H,1H3,(H,8,9,11)
InChIKey
AEDCOWYMDRVJLG-UHFFFAOYSA-N
Compound name
5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

149.05891 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.06619 127.0
[M+Na]+ 172.04813 141.3
[M+NH4]+ 167.09273 134.9
[M+K]+ 188.02207 137.2
[M-H]- 148.05163 127.1
[M+Na-2H]- 170.03358 133.7
[M]+ 149.05836 128.9
[M]- 149.05946 128.9
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

patents stripe