CID 3080365

2-methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid

Structural Information

Molecular Formula
C13H17N3O6
SMILES
CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O6/c1-4-8(5-2)14-11-10(15(19)20)6-9(13(17)18)7(3)12(11)16(21)22/h6,8,14H,4-5H2,1-3H3,(H,17,18)
InChIKey
OYOCXOGNLMMZMC-UHFFFAOYSA-N
Compound name
2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

2
Patents

311.11172 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.11900 168.1
[M+Na]+ 334.10094 172.5
[M-H]- 310.10444 170.4
[M+NH4]+ 329.14554 196.0
[M+K]+ 350.07488 162.8
[M+H-H2O]+ 294.10898 170.2
[M+HCOO]- 356.10992 205.1
[M+CH3COO]- 370.12557 197.8
[M+Na-2H]- 332.08639 171.8
[M]+ 311.11117 166.1
[M]- 311.11227 166.1
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