CID 223133

2,6-diiodo-3-methyl-4-nitroaniline

Structural Information

Molecular Formula
C7H6I2N2O2
SMILES
CC1=C(C(=C(C=C1[N+](=O)[O-])I)N)I
InChI
InChI=1S/C7H6I2N2O2/c1-3-5(11(12)13)2-4(8)7(10)6(3)9/h2H,10H2,1H3
InChIKey
PVERXMYYYHZCHE-UHFFFAOYSA-N
Compound name
2,6-diiodo-3-methyl-4-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.85187 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.85915 159.8
[M+Na]+ 426.84109 154.1
[M-H]- 402.84459 152.2
[M+NH4]+ 421.88569 167.9
[M+K]+ 442.81503 160.5
[M+H-H2O]+ 386.84913 151.9
[M+HCOO]- 448.85007 173.3
[M+CH3COO]- 462.86572 203.8
[M+Na-2H]- 424.82654 146.7
[M]+ 403.85132 153.3
[M]- 403.85242 153.3
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

No patent data available for this compound.