CID 95867

6312-55-6

Structural Information

Molecular Formula
C5H6N6
SMILES
CN1C2=NC=NC(=C2N=N1)N
InChI
InChI=1S/C5H6N6/c1-11-5-3(9-10-11)4(6)7-2-8-5/h2H,1H3,(H2,6,7,8)
InChIKey
BHHGXZXSPYWZRE-UHFFFAOYSA-N
Compound name
3-methyltriazolo[4,5-d]pyrimidin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

150.0654 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.072676 128.9
[M+Na]+ 173.054618 141.8
[M-H]- 149.058124 127.8
[M+NH4]+ 168.099223 146.3
[M+K]+ 189.028558 138.6
[M+H-H2O]+ 133.062660 120.3
[M+HCOO]- 195.063601 150.6
[M+CH3COO]- 209.079251 142.6
[M+Na-2H]- 171.040066 138.5
[M]+ 150.06485142 130.1
[M]- 150.06594858 130.1
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