CID 576525

4-(4-methylphenyl)-1,2,5-oxadiazol-3-amine

Structural Information

Molecular Formula
C9H9N3O
SMILES
CC1=CC=C(C=C1)C2=NON=C2N
InChI
InChI=1S/C9H9N3O/c1-6-2-4-7(5-3-6)8-9(10)12-13-11-8/h2-5H,1H3,(H2,10,12)
InChIKey
VBTZFADUAHZZJW-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-1,2,5-oxadiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

175.07455 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 135.0
[M+Na]+ 198.06377 145.0
[M-H]- 174.06727 140.2
[M+NH4]+ 193.10837 152.8
[M+K]+ 214.03771 143.1
[M+H-H2O]+ 158.07181 127.3
[M+HCOO]- 220.07275 159.0
[M+CH3COO]- 234.08840 149.2
[M+Na-2H]- 196.04922 141.9
[M]+ 175.07400 135.3
[M]- 175.07510 135.3
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