CID 56991

2-butanesulfonic acid, 1,4-dioxo-1-(methylamino)-4-((5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl)amino)-, monosodium salt

Structural Information

Molecular Formula
C11H18N4O5S2
SMILES
CC(C)CC1=NN=C(S1)NC(=O)CC(C(=O)NC)S(=O)(=O)O
InChI
InChI=1S/C11H18N4O5S2/c1-6(2)4-9-14-15-11(21-9)13-8(16)5-7(10(17)12-3)22(18,19)20/h6-7H,4-5H2,1-3H3,(H,12,17)(H,13,15,16)(H,18,19,20)
InChIKey
VUZHOOWDSLDDMR-UHFFFAOYSA-N
Compound name
1-(methylamino)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1,4-dioxobutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.07187 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07915 177.3
[M+Na]+ 373.06109 181.5
[M-H]- 349.06459 176.5
[M+NH4]+ 368.10569 188.2
[M+K]+ 389.03503 178.5
[M+H-H2O]+ 333.06913 170.3
[M+HCOO]- 395.07007 184.9
[M+CH3COO]- 409.08572 209.2
[M+Na-2H]- 371.04654 175.6
[M]+ 350.07132 180.5
[M]- 350.07242 180.5
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.