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

69
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

patents stripe