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

210
Patents

333.04532 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.05260 171.6
[M+Na]+ 356.03454 178.1
[M-H]- 332.03804 174.9
[M+NH4]+ 351.07914 184.5
[M+K]+ 372.00848 173.7
[M+H-H2O]+ 316.04258 164.3
[M+HCOO]- 378.04352 183.6
[M+CH3COO]- 392.05917 212.5
[M+Na-2H]- 354.01999 172.6
[M]+ 333.04477 173.5
[M]- 333.04587 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.