PubChemLite - U884aym4bn (C19H29BrN4O8S2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C(=O)C2=CC(=C(C=C2[N+](=O)[O-])S(=O)(=O)C)N(CCOS(=O)(=O)C)CCBr

InChI

InChI=1S/C19H29BrN4O8S2/c1-4-21-7-9-23(10-8-21)19(25)15-13-17(18(33(2,28)29)14-16(15)24(26)27)22(6-5-20)11-12-32-34(3,30)31/h13-14H,4-12H2,1-3H3

InChIKey

SKBYSCFKFJRHSZ-UHFFFAOYSA-N

Compound name

2-[N-(2-bromoethyl)-5-(4-ethylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitroanilino]ethyl methanesulfonate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	585.06832	199.4
[M+Na]+	607.05026	203.1
[M-H]-	583.05376	204.9
[M+NH4]+	602.09486	203.8
[M+K]+	623.02420	187.4
[M+H-H2O]+	567.05830	200.2
[M+HCOO]-	629.05924	203.6
[M+CH3COO]-	643.07489	239.9
[M+Na-2H]-	605.03571	206.3
[M]+	584.06049	220.2
[M]-	584.06159	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.06832

199.4

[M+Na]+

607.05026

203.1

[M-H]-

583.05376

204.9

[M+NH4]+

602.09486

203.8

[M+K]+

623.02420

187.4

[M+H-H2O]+

567.05830

200.2

[M+HCOO]-

629.05924

203.6

[M+CH3COO]-

643.07489

239.9

[M+Na-2H]-

605.03571

206.3

[M]+

584.06049

220.2

[M]-

584.06159

220.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

U884aym4bn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe