CID 135504574

1h-benzimidazol-4-amine, n-(1-methylethyl)-5,7-dinitro-2-(trifluoromethyl)-

Structural Information

Molecular Formula
C11H10F3N5O4
SMILES
CC(C)NC1=C(C=C(C2=C1NC(=N2)C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H10F3N5O4/c1-4(2)15-7-5(18(20)21)3-6(19(22)23)8-9(7)17-10(16-8)11(12,13)14/h3-4,15H,1-2H3,(H,16,17)
InChIKey
BQGXAXXKGFUQDT-UHFFFAOYSA-N
Compound name
5,7-dinitro-N-propan-2-yl-2-(trifluoromethyl)-3H-benzimidazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

333.06848 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07576 161.6
[M+Na]+ 356.05770 168.8
[M-H]- 332.06120 160.0
[M+NH4]+ 351.10230 172.8
[M+K]+ 372.03164 157.1
[M+H-H2O]+ 316.06574 161.3
[M+HCOO]- 378.06668 180.2
[M+CH3COO]- 392.08233 198.2
[M+Na-2H]- 354.04315 171.2
[M]+ 333.06793 155.4
[M]- 333.06903 155.4
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