CID 13086946

Ethyl 4-(1-methyl-5-nitro-1h-1,3-benzodiazol-2-yl)butanoate

Structural Information

Molecular Formula
C14H17N3O4
SMILES
CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H17N3O4/c1-3-21-14(18)6-4-5-13-15-11-9-10(17(19)20)7-8-12(11)16(13)2/h7-9H,3-6H2,1-2H3
InChIKey
VJVBGSJZBDBEIF-UHFFFAOYSA-N
Compound name
ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

291.12192 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12920 166.1
[M+Na]+ 314.11114 174.4
[M-H]- 290.11464 168.7
[M+NH4]+ 309.15574 181.3
[M+K]+ 330.08508 167.6
[M+H-H2O]+ 274.11918 162.7
[M+HCOO]- 336.12012 189.0
[M+CH3COO]- 350.13577 196.9
[M+Na-2H]- 312.09659 171.8
[M]+ 291.12137 170.6
[M]- 291.12247 170.6
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