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]+ 306.144816 169.3
[M+Na]+ 328.126758 178.1
[M-H]- 304.130264 171.2
[M+NH4]+ 323.171363 183.6
[M+K]+ 344.100698 170.8
[M+H-H2O]+ 288.134800 166.9
[M+HCOO]- 350.135741 189.3
[M+CH3COO]- 364.151391 201.1
[M+Na-2H]- 326.112206 171.9
[M]+ 305.13699142 172.7
[M]- 305.13808858 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.