CID 3139687

124636-05-1

Structural Information

Molecular Formula
C13H12N6O2
SMILES
CC1=CC(=NC(=N1)NC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C13H12N6O2/c1-7-5-8(2)15-12(14-7)18-13-16-10-4-3-9(19(20)21)6-11(10)17-13/h3-6H,1-2H3,(H2,14,15,16,17,18)
InChIKey
PRBHAYTUAONZLV-UHFFFAOYSA-N
Compound name
N-(4,6-dimethylpyrimidin-2-yl)-6-nitro-1H-benzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

284.10217 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.10945 160.4
[M+Na]+ 307.09139 169.9
[M-H]- 283.09489 163.3
[M+NH4]+ 302.13599 172.0
[M+K]+ 323.06533 160.1
[M+H-H2O]+ 267.09943 155.2
[M+HCOO]- 329.10037 182.2
[M+CH3COO]- 343.11602 195.8
[M+Na-2H]- 305.07684 170.2
[M]+ 284.10162 159.6
[M]- 284.10272 159.6
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