CID 478788

[bis-(2-methoxy-ethyl)-amino]-dinitro-benzenesulfonamide

Structural Information

Molecular Formula
C12H18N4O8S
SMILES
COCCN(CCOC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C12H18N4O8S/c1-23-5-3-14(4-6-24-2)12-10(15(17)18)7-9(25(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
InChIKey
MSVWBISUGGWRMP-UHFFFAOYSA-N
Compound name
4-[bis(2-methoxyethyl)amino]-3,5-dinitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.08453 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09181 203.0
[M+Na]+ 401.07375 211.8
[M-H]- 377.07725 207.8
[M+NH4]+ 396.11835 210.4
[M+K]+ 417.04769 204.5
[M+H-H2O]+ 361.08179 178.6
[M+HCOO]- 423.08273 219.4
[M+CH3COO]- 437.09838 209.3
[M+Na-2H]- 399.05920 195.6
[M]+ 378.08398 195.1
[M]- 378.08508 195.1
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.