CID 519763

5-methyl-2,1,3-benzoxadiazole

Structural Information

Molecular Formula
C7H6N2O
SMILES
CC1=CC2=NON=C2C=C1
InChI
InChI=1S/C7H6N2O/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3
InChIKey
RRZFDFYIDRCBCQ-UHFFFAOYSA-N
Compound name
5-methyl-2,1,3-benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

457
Patents

134.04802 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.05530 120.9
[M+Na]+ 157.03724 132.9
[M-H]- 133.04074 124.4
[M+NH4]+ 152.08184 142.2
[M+K]+ 173.01118 131.9
[M+H-H2O]+ 117.04528 114.5
[M+HCOO]- 179.04622 145.1
[M+CH3COO]- 193.06187 136.7
[M+Na-2H]- 155.02269 131.8
[M]+ 134.04747 124.6
[M]- 134.04857 124.6
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