CID 3091255

3-nitro-n2-propyl-5-(trifluoromethyl)-1,2-benzenediamine

Structural Information

Molecular Formula
C10H12F3N3O2
SMILES
CCCNC1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)N
InChI
InChI=1S/C10H12F3N3O2/c1-2-3-15-9-7(14)4-6(10(11,12)13)5-8(9)16(17)18/h4-5,15H,2-3,14H2,1H3
InChIKey
KQJZKEGXWMFEER-UHFFFAOYSA-N
Compound name
3-nitro-2-N-propyl-5-(trifluoromethyl)benzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

0
Patents

263.08817 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.09545 150.5
[M+Na]+ 286.07739 157.9
[M-H]- 262.08089 150.2
[M+NH4]+ 281.12199 166.0
[M+K]+ 302.05133 150.7
[M+H-H2O]+ 246.08543 146.4
[M+HCOO]- 308.08637 172.5
[M+CH3COO]- 322.10202 195.8
[M+Na-2H]- 284.06284 156.2
[M]+ 263.08762 144.1
[M]- 263.08872 144.1
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

No patent data available for this compound.