CID 3080369

127971-62-4

Structural Information

Molecular Formula
C15H19N3O4
SMILES
CCC(CC)N1C(=NC2=C1C(=C(C(=C2)C(=O)O)C)[N+](=O)[O-])C
InChI
InChI=1S/C15H19N3O4/c1-5-10(6-2)17-9(4)16-12-7-11(15(19)20)8(3)13(14(12)17)18(21)22/h7,10H,5-6H2,1-4H3,(H,19,20)
InChIKey
MUDHIGKTXPXFCL-UHFFFAOYSA-N
Compound name
2,6-dimethyl-7-nitro-1-pentan-3-ylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.13754 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14482 169.3
[M+Na]+ 328.12676 178.1
[M-H]- 304.13026 171.2
[M+NH4]+ 323.17136 183.6
[M+K]+ 344.10070 170.8
[M+H-H2O]+ 288.13480 166.9
[M+HCOO]- 350.13574 189.3
[M+CH3COO]- 364.15139 201.1
[M+Na-2H]- 326.11221 171.9
[M]+ 305.13699 172.7
[M]- 305.13809 172.7
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

No patent data available for this compound.