CID 748270

6-chloro-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine

Structural Information

Molecular Formula
C10H7ClN4
SMILES
CC1=NN=C2N1N=C(C3=CC=CC=C32)Cl
InChI
InChI=1S/C10H7ClN4/c1-6-12-13-10-8-5-3-2-4-7(8)9(11)14-15(6)10/h2-5H,1H3
InChIKey
KBOSDDNHLXFFIB-UHFFFAOYSA-N
Compound name
6-chloro-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

218.03592 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04320 144.4
[M+Na]+ 241.02514 158.8
[M-H]- 217.02864 145.4
[M+NH4]+ 236.06974 162.7
[M+K]+ 256.99908 152.6
[M+H-H2O]+ 201.03318 135.8
[M+HCOO]- 263.03412 160.2
[M+CH3COO]- 277.04977 157.8
[M+Na-2H]- 239.01059 153.2
[M]+ 218.03537 149.3
[M]- 218.03647 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe