CID 388659

Nsc683678

Structural Information

Molecular Formula
C12H15Cl2N3O5S
SMILES
CS(=O)(=O)C1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)N)N(CCCl)CCCl
InChI
InChI=1S/C12H15Cl2N3O5S/c1-23(21,22)11-7-9(17(19)20)8(12(15)18)6-10(11)16(4-2-13)5-3-14/h6-7H,2-5H2,1H3,(H2,15,18)
InChIKey
OXTXZRYNFTYIKL-UHFFFAOYSA-N
Compound name
5-[bis(2-chloroethyl)amino]-4-methylsulfonyl-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

383.01096 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.01824 179.3
[M+Na]+ 406.00018 184.8
[M-H]- 382.00368 183.2
[M+NH4]+ 401.04478 191.5
[M+K]+ 421.97412 176.6
[M+H-H2O]+ 366.00822 179.1
[M+HCOO]- 428.00916 189.3
[M+CH3COO]- 442.02481 213.4
[M+Na-2H]- 403.98563 181.1
[M]+ 383.01041 184.2
[M]- 383.01151 184.2
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