CID 9799487

Emd-87580

Structural Information

Molecular Formula
C11H15N3O5S2
SMILES
CC1=CC(=C(C=C1C(=O)N=C(N)N)S(=O)(=O)C)S(=O)(=O)C
InChI
InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15)
InChIKey
GROMEQPXDKRRIE-UHFFFAOYSA-N
Compound name
N-(diaminomethylidene)-2-methyl-4,5-bis(methylsulfonyl)benzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

215
Patents

333.04532 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.052596 171.6
[M+Na]+ 356.034538 178.1
[M-H]- 332.038044 174.9
[M+NH4]+ 351.079143 184.5
[M+K]+ 372.008478 173.7
[M+H-H2O]+ 316.042580 164.3
[M+HCOO]- 378.043521 183.6
[M+CH3COO]- 392.059171 212.5
[M+Na-2H]- 354.019986 172.6
[M]+ 333.04477142 173.5
[M]- 333.04586858 173.5
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