CID 9868067

Ks-119

Structural Information

Molecular Formula
C13H18ClN3O8S2
SMILES
CC(C1=CC=C(C=C1)[N+](=O)[O-])OC(=O)N(N(CCCl)S(=O)(=O)C)S(=O)(=O)C
InChI
InChI=1S/C13H18ClN3O8S2/c1-10(11-4-6-12(7-5-11)17(19)20)25-13(18)16(27(3,23)24)15(9-8-14)26(2,21)22/h4-7,10H,8-9H2,1-3H3
InChIKey
DEZODTPLVNXUTD-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)ethyl N-[2-chloroethyl(methylsulfonyl)amino]-N-methylsulfonylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

63
Patents

443.02237 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.02965 198.6
[M+Na]+ 466.01159 205.5
[M+NH4]+ 461.05619 207.9
[M+K]+ 481.98553 213.9
[M-H]- 442.01509 185.5
[M+Na-2H]- 463.99704 188.9
[M]+ 443.02182 201.6
[M]- 443.02292 201.6
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