CID 7444

2-methyl-5-nitroaniline

Structural Information

Molecular Formula
C7H8N2O2
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N
InChI
InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3
InChIKey
DSBIJCMXAIKKKI-UHFFFAOYSA-N
Compound name
2-methyl-5-nitroaniline
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

24
References

4715
Patents

152.05858 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.06586 127.1
[M+Na]+ 175.04780 135.3
[M-H]- 151.05130 131.1
[M+NH4]+ 170.09240 147.3
[M+K]+ 191.02174 129.7
[M+H-H2O]+ 135.05584 126.3
[M+HCOO]- 197.05678 153.9
[M+CH3COO]- 211.07243 172.7
[M+Na-2H]- 173.03325 135.1
[M]+ 152.05803 124.3
[M]- 152.05913 124.3
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